Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38499/Gau-20734.inp -scrdir=/home/scan-user-1/run/38499/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 20735. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 17-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5156555.cx1/rwf ------------------------------------------------------- # opt=(modredundant,noeigen) freq am1 geom=connectivity ------------------------------------------------------- 1/11=1,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 C 3 B4 1 A3 2 D2 0 H 5 B5 3 A4 1 D3 0 H 5 B6 3 A5 1 D4 0 C 1 B7 3 A6 5 D5 0 H 8 B8 1 A7 3 D6 0 C 8 B9 1 A8 3 D7 0 H 10 B10 8 A9 1 D8 0 C 10 B11 8 A10 1 D9 0 H 12 B12 10 A11 8 D10 0 H 12 B13 10 A12 8 D11 0 C 5 B14 3 A13 1 D12 0 C 15 B15 5 A14 3 D13 0 H 15 B16 5 A15 3 D14 0 C 15 B17 5 A16 3 D15 0 H 16 B18 15 A17 5 D16 0 C 16 B19 15 A18 5 D17 0 O 18 B20 15 A19 5 D18 0 O 18 B21 15 A20 5 D19 0 O 20 B22 16 A21 15 D20 0 Variables: B1 1.09972 B2 1.3428 B3 1.10028 B4 1.48336 B5 1.12345 B6 1.12611 B7 1.44934 B8 1.09972 B9 1.3428 B10 1.10028 B11 1.48336 B12 1.12611 B13 1.12345 B14 2.84971 B15 1.34865 B16 1.09048 B17 1.49746 B18 1.09048 B19 1.49746 B20 1.40919 B21 1.21643 B22 1.21643 A1 121.99461 A2 121.66072 A3 122.52031 A4 109.35584 A5 107.66551 A6 120.51758 A7 117.48779 A8 120.51758 A9 121.66072 A10 122.52031 A11 107.66551 A12 109.35584 A13 81.51317 A14 56.78021 A15 123.48652 A16 85.63114 A17 130.40907 A18 107.97662 A19 108.27004 A20 134.68777 A21 134.68777 D1 0.46534 D2 178.39852 D3 140.58278 D4 -103.87899 D5 -1.64353 D6 172.52513 D7 -7.43467 D8 -179.5767 D9 -1.64353 D10 -103.87899 D11 140.58278 D12 57.98116 D13 49.16282 D14 -70.56349 D15 163.99908 D16 -107.97707 D17 72.04812 D18 -52.96068 D19 127.06349 D20 179.98115 The following ModRedundant input section has been read: B 10 15 2.2000 F B 3 16 2.2000 F Iteration 1 RMS(Cart)= 0.03121780 RMS(Int)= 0.02073467 Iteration 2 RMS(Cart)= 0.02645362 RMS(Int)= 0.01430764 Iteration 3 RMS(Cart)= 0.00425738 RMS(Int)= 0.01419310 Iteration 4 RMS(Cart)= 0.00028326 RMS(Int)= 0.01419298 Iteration 5 RMS(Cart)= 0.00002630 RMS(Int)= 0.01419298 Iteration 6 RMS(Cart)= 0.00000231 RMS(Int)= 0.01419298 Iteration 7 RMS(Cart)= 0.00000021 RMS(Int)= 0.01419298 Iteration 1 RMS(Cart)= 0.00978644 RMS(Int)= 0.00292996 Iteration 2 RMS(Cart)= 0.00213687 RMS(Int)= 0.00319039 Iteration 3 RMS(Cart)= 0.00064042 RMS(Int)= 0.00334632 Iteration 4 RMS(Cart)= 0.00021081 RMS(Int)= 0.00340040 Iteration 5 RMS(Cart)= 0.00006978 RMS(Int)= 0.00341819 Iteration 6 RMS(Cart)= 0.00002298 RMS(Int)= 0.00342399 Iteration 7 RMS(Cart)= 0.00000754 RMS(Int)= 0.00342589 Iteration 8 RMS(Cart)= 0.00000247 RMS(Int)= 0.00342650 Iteration 9 RMS(Cart)= 0.00000081 RMS(Int)= 0.00342671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 estimate D2E/DX2 ! ! R2 R(1,3) 1.3426 estimate D2E/DX2 ! ! R3 R(1,8) 1.4516 estimate D2E/DX2 ! ! R4 R(3,4) 1.1003 estimate D2E/DX2 ! ! R5 R(3,5) 1.4836 estimate D2E/DX2 ! ! R6 R(3,16) 2.2 Frozen ! ! R7 R(3,19) 1.9607 estimate D2E/DX2 ! ! R8 R(5,6) 1.1313 estimate D2E/DX2 ! ! R9 R(5,7) 1.1261 estimate D2E/DX2 ! ! R10 R(5,12) 1.5246 estimate D2E/DX2 ! ! R11 R(6,20) 1.6523 estimate D2E/DX2 ! ! R12 R(8,9) 1.0997 estimate D2E/DX2 ! ! R13 R(8,10) 1.3464 estimate D2E/DX2 ! ! R14 R(10,11) 1.1003 estimate D2E/DX2 ! ! R15 R(10,12) 1.4687 estimate D2E/DX2 ! ! R16 R(10,15) 2.2 Frozen ! ! R17 R(12,13) 1.0975 estimate D2E/DX2 ! ! R18 R(12,14) 1.1235 estimate D2E/DX2 ! ! R19 R(13,18) 1.1463 estimate D2E/DX2 ! ! R20 R(15,16) 1.3416 estimate D2E/DX2 ! ! R21 R(15,17) 1.0905 estimate D2E/DX2 ! ! R22 R(15,18) 1.4988 estimate D2E/DX2 ! ! R23 R(16,19) 1.0909 estimate D2E/DX2 ! ! R24 R(16,20) 1.5019 estimate D2E/DX2 ! ! R25 R(18,21) 1.4074 estimate D2E/DX2 ! ! R26 R(18,22) 1.2164 estimate D2E/DX2 ! ! R27 R(20,21) 1.4088 estimate D2E/DX2 ! ! R28 R(20,23) 1.2164 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.0894 estimate D2E/DX2 ! ! A2 A(2,1,8) 117.5849 estimate D2E/DX2 ! ! A3 A(3,1,8) 120.3249 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.9856 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.9122 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.0894 estimate D2E/DX2 ! ! A7 A(3,5,6) 108.9215 estimate D2E/DX2 ! ! A8 A(3,5,7) 107.176 estimate D2E/DX2 ! ! A9 A(3,5,12) 115.7341 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.4164 estimate D2E/DX2 ! ! A11 A(6,5,12) 108.526 estimate D2E/DX2 ! ! A12 A(7,5,12) 108.7705 estimate D2E/DX2 ! ! A13 A(1,8,9) 117.325 estimate D2E/DX2 ! ! A14 A(1,8,10) 120.839 estimate D2E/DX2 ! ! A15 A(9,8,10) 121.8322 estimate D2E/DX2 ! ! A16 A(8,10,11) 121.5082 estimate D2E/DX2 ! ! A17 A(8,10,12) 122.8872 estimate D2E/DX2 ! ! A18 A(11,10,12) 115.5916 estimate D2E/DX2 ! ! A19 A(5,12,10) 114.1318 estimate D2E/DX2 ! ! A20 A(5,12,13) 111.9429 estimate D2E/DX2 ! ! A21 A(5,12,14) 108.3832 estimate D2E/DX2 ! ! A22 A(10,12,13) 105.4578 estimate D2E/DX2 ! ! A23 A(10,12,14) 110.7263 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.893 estimate D2E/DX2 ! ! A25 A(12,13,18) 172.2733 estimate D2E/DX2 ! ! A26 A(16,15,17) 130.7564 estimate D2E/DX2 ! ! A27 A(16,15,18) 107.2856 estimate D2E/DX2 ! ! A28 A(17,15,18) 121.9508 estimate D2E/DX2 ! ! A29 A(15,16,19) 130.006 estimate D2E/DX2 ! ! A30 A(15,16,20) 108.4551 estimate D2E/DX2 ! ! A31 A(19,16,20) 121.5353 estimate D2E/DX2 ! ! A32 A(13,18,15) 69.8584 estimate D2E/DX2 ! ! A33 A(13,18,21) 90.0154 estimate D2E/DX2 ! ! A34 A(13,18,22) 107.957 estimate D2E/DX2 ! ! A35 A(15,18,21) 109.095 estimate D2E/DX2 ! ! A36 A(15,18,22) 133.6688 estimate D2E/DX2 ! ! A37 A(21,18,22) 117.2247 estimate D2E/DX2 ! ! A38 A(16,20,21) 108.2136 estimate D2E/DX2 ! ! A39 A(16,20,23) 134.7174 estimate D2E/DX2 ! ! A40 A(21,20,23) 117.066 estimate D2E/DX2 ! ! A41 A(18,21,20) 106.9253 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.193 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 178.8447 estimate D2E/DX2 ! ! D3 D(8,1,3,4) 179.8679 estimate D2E/DX2 ! ! D4 D(8,1,3,5) -1.4805 estimate D2E/DX2 ! ! D5 D(2,1,8,9) -7.7515 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 172.9457 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 172.5594 estimate D2E/DX2 ! ! D8 D(3,1,8,10) -6.7435 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 139.4812 estimate D2E/DX2 ! ! D10 D(1,3,5,7) -104.5974 estimate D2E/DX2 ! ! D11 D(1,3,5,12) 16.9272 estimate D2E/DX2 ! ! D12 D(4,3,5,6) -41.7921 estimate D2E/DX2 ! ! D13 D(4,3,5,7) 74.1293 estimate D2E/DX2 ! ! D14 D(4,3,5,12) -164.3461 estimate D2E/DX2 ! ! D15 D(3,5,12,10) -23.639 estimate D2E/DX2 ! ! D16 D(3,5,12,13) 96.0533 estimate D2E/DX2 ! ! D17 D(3,5,12,14) -147.524 estimate D2E/DX2 ! ! D18 D(6,5,12,10) -146.4021 estimate D2E/DX2 ! ! D19 D(6,5,12,13) -26.7099 estimate D2E/DX2 ! ! D20 D(6,5,12,14) 89.7129 estimate D2E/DX2 ! ! D21 D(7,5,12,10) 97.0279 estimate D2E/DX2 ! ! D22 D(7,5,12,13) -143.2798 estimate D2E/DX2 ! ! D23 D(7,5,12,14) -26.8571 estimate D2E/DX2 ! ! D24 D(1,8,10,11) 179.2908 estimate D2E/DX2 ! ! D25 D(1,8,10,12) -2.0779 estimate D2E/DX2 ! ! D26 D(9,8,10,11) 0.0198 estimate D2E/DX2 ! ! D27 D(9,8,10,12) 178.6511 estimate D2E/DX2 ! ! D28 D(8,10,12,5) 17.2519 estimate D2E/DX2 ! ! D29 D(8,10,12,13) -106.0272 estimate D2E/DX2 ! ! D30 D(8,10,12,14) 139.8674 estimate D2E/DX2 ! ! D31 D(11,10,12,5) -164.0419 estimate D2E/DX2 ! ! D32 D(11,10,12,13) 72.679 estimate D2E/DX2 ! ! D33 D(11,10,12,14) -41.4264 estimate D2E/DX2 ! ! D34 D(5,12,13,18) -63.4254 estimate D2E/DX2 ! ! D35 D(10,12,13,18) 61.2354 estimate D2E/DX2 ! ! D36 D(14,12,13,18) 178.6557 estimate D2E/DX2 ! ! D37 D(12,13,18,15) -19.8367 estimate D2E/DX2 ! ! D38 D(12,13,18,21) 90.5494 estimate D2E/DX2 ! ! D39 D(12,13,18,22) -150.7002 estimate D2E/DX2 ! ! D40 D(17,15,16,19) 0.0943 estimate D2E/DX2 ! ! D41 D(17,15,16,20) 179.4019 estimate D2E/DX2 ! ! D42 D(18,15,16,19) 179.1106 estimate D2E/DX2 ! ! D43 D(18,15,16,20) -1.5817 estimate D2E/DX2 ! ! D44 D(16,15,18,13) 84.2769 estimate D2E/DX2 ! ! D45 D(16,15,18,21) 1.5539 estimate D2E/DX2 ! ! D46 D(16,15,18,22) -179.7609 estimate D2E/DX2 ! ! D47 D(17,15,18,13) -96.6012 estimate D2E/DX2 ! ! D48 D(17,15,18,21) -179.3242 estimate D2E/DX2 ! ! D49 D(17,15,18,22) -0.6391 estimate D2E/DX2 ! ! D50 D(15,16,20,21) 1.1342 estimate D2E/DX2 ! ! D51 D(15,16,20,23) -179.5384 estimate D2E/DX2 ! ! D52 D(19,16,20,21) -179.488 estimate D2E/DX2 ! ! D53 D(19,16,20,23) -0.1606 estimate D2E/DX2 ! ! D54 D(13,18,21,20) -69.4525 estimate D2E/DX2 ! ! D55 D(15,18,21,20) -0.8168 estimate D2E/DX2 ! ! D56 D(22,18,21,20) -179.7473 estimate D2E/DX2 ! ! D57 D(16,20,21,18) -0.1286 estimate D2E/DX2 ! ! D58 D(23,20,21,18) -179.5919 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 137 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065107 0.022638 0.002069 2 1 0 0.077337 0.017977 1.101712 3 6 0 1.193446 -0.025156 -0.723979 4 1 0 2.187181 -0.074545 -0.254163 5 6 0 1.171368 -0.044036 -2.207275 6 1 0 2.002412 0.618460 -2.595002 7 1 0 1.402175 -1.097982 -2.529914 8 6 0 -1.227268 0.090069 -0.655509 9 1 0 -2.121478 0.000776 -0.021617 10 6 0 -1.315374 0.241571 -1.990502 11 1 0 -2.288910 0.282471 -2.501578 12 6 0 -0.137992 0.391848 -2.855457 13 1 0 -0.120238 1.450555 -3.144017 14 1 0 -0.269909 -0.185122 -3.810367 15 6 0 -0.456855 2.264033 -1.878279 16 6 0 0.685410 2.060699 -1.204711 17 1 0 -1.494590 2.238619 -1.544100 18 6 0 -0.087353 2.586423 -3.294581 19 1 0 0.845904 1.818215 -0.153321 20 6 0 1.833813 2.204053 -2.161981 21 8 0 1.312339 2.528349 -3.429862 22 8 0 -0.732261 2.851433 -4.291361 23 8 0 3.043191 2.113303 -2.067597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099721 0.000000 3 C 1.342601 2.140259 0.000000 4 H 2.139695 2.509661 1.100307 0.000000 5 C 2.471732 3.485706 1.483581 2.201694 0.000000 6 H 3.294379 4.210960 2.137614 2.448249 1.131313 7 H 3.074813 4.023589 2.110906 2.615856 1.126130 8 C 1.451616 2.189753 2.424421 3.441894 2.859968 9 H 2.186823 2.469201 3.388614 4.315587 3.952461 10 C 2.433926 3.398739 2.823013 3.922078 2.512458 11 H 3.446325 4.318887 3.921899 5.021327 3.488085 12 C 2.888429 3.980620 2.547512 3.520040 1.524650 13 H 3.459936 4.485257 3.124112 4.000171 2.186214 14 H 3.832763 4.928525 3.419472 4.323900 2.160345 15 C 2.971869 3.769678 3.048981 3.885566 2.843683 16 C 2.448425 3.140391 2.199999 2.778152 2.381428 17 H 3.119915 3.795067 3.608714 4.535428 3.571785 18 C 4.179012 5.094255 3.881854 4.636637 3.112222 19 H 1.964151 2.325223 1.960727 2.322010 2.791528 20 C 3.545420 4.303002 2.728973 2.992766 2.344097 21 O 4.428580 5.325632 3.722409 4.198270 2.851624 22 O 5.203020 6.145662 4.970848 5.777842 4.043632 23 O 4.186094 4.819876 3.130475 2.967824 2.859606 6 7 8 9 10 6 H 0.000000 7 H 1.819531 0.000000 8 C 3.804164 3.440760 0.000000 9 H 4.900032 4.462618 1.099730 0.000000 10 C 3.393401 3.077408 1.346448 2.141097 0.000000 11 H 4.305468 3.940883 2.138241 2.501519 1.100293 12 C 2.168067 2.167414 2.473331 3.481065 1.468660 13 H 2.345089 3.031485 3.044521 3.981985 2.054407 14 H 2.699315 2.295373 3.308383 4.221078 2.141722 15 C 3.044601 3.896635 2.610521 3.367566 2.200000 16 C 2.397385 3.499597 2.800596 3.677175 2.815995 17 H 3.994788 4.527249 2.340368 2.778289 2.054165 18 C 2.954557 4.047004 3.807347 4.640639 2.950761 19 H 2.956133 3.802872 2.745309 3.482211 3.245329 20 C 1.652283 3.350391 4.013553 5.007986 3.714583 21 O 2.195647 3.737412 4.482393 5.458559 3.769083 22 O 3.916917 4.822487 4.592340 5.318542 3.527797 23 O 1.896294 3.635797 4.931966 5.943284 4.744093 11 12 13 14 15 11 H 0.000000 12 C 2.182577 0.000000 13 H 2.545640 1.097470 0.000000 14 H 2.451109 1.123455 1.772530 0.000000 15 C 2.769750 2.135796 1.541801 3.125104 0.000000 16 C 3.700072 2.487572 2.186836 3.570124 1.341569 17 H 2.318238 2.640185 2.251582 3.536994 1.090511 18 C 3.283885 2.238649 1.146276 2.825035 1.498793 19 H 4.207123 3.210002 3.164311 4.316524 2.207128 20 C 4.561212 2.766408 2.313109 3.584827 2.308949 21 O 4.344499 2.645380 1.815386 3.164051 2.367978 22 O 3.496576 2.909387 1.911395 3.108985 2.498771 23 O 5.654342 3.701899 3.406641 4.392794 3.508402 16 17 18 19 20 16 C 0.000000 17 H 2.213422 0.000000 18 C 2.289346 2.272766 0.000000 19 H 1.090861 2.754799 3.365802 0.000000 20 C 1.501914 3.385445 2.262713 2.271464 0.000000 21 O 2.358608 3.393949 1.407413 3.384903 1.408767 22 O 3.487472 2.916184 1.216432 4.547694 3.396778 23 O 2.511269 4.569596 3.395533 2.929095 1.216445 21 22 23 21 O 0.000000 22 O 2.242087 0.000000 23 O 2.241401 4.443423 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405225 0.410094 -0.430787 2 1 0 -3.168866 0.792241 -1.123755 3 6 0 -1.625496 1.228777 0.293339 4 1 0 -1.714183 2.323760 0.231512 5 6 0 -0.613707 0.708888 1.245710 6 1 0 0.323001 1.338191 1.165566 7 1 0 -1.028499 0.852421 2.282780 8 6 0 -2.255405 -1.029753 -0.323165 9 1 0 -2.998652 -1.654622 -0.839429 10 6 0 -1.251165 -1.567473 0.394666 11 1 0 -1.133970 -2.657068 0.493109 12 6 0 -0.229708 -0.756031 1.069313 13 1 0 0.680496 -0.871760 0.467171 14 1 0 0.013537 -1.182689 2.079731 15 6 0 0.251245 -0.789113 -1.011364 16 6 0 -0.041040 0.519396 -1.058057 17 1 0 -0.280348 -1.652133 -1.413632 18 6 0 1.550339 -0.929325 -0.277146 19 1 0 -0.889146 1.032706 -1.513259 20 6 0 1.032043 1.272699 -0.325410 21 8 0 1.986726 0.344066 0.133770 22 8 0 2.243621 -1.880794 0.029082 23 8 0 1.235322 2.445478 -0.074401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3332152 0.9973089 0.7054634 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 485.8078845298 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.211986656833 A.U. after 16 cycles Convg = 0.5823D-08 -V/T = 1.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.67905 -1.47516 -1.46334 -1.38295 -1.25829 Alpha occ. eigenvalues -- -1.21768 -1.18439 -1.00389 -0.89589 -0.87657 Alpha occ. eigenvalues -- -0.84142 -0.83270 -0.71643 -0.68699 -0.66810 Alpha occ. eigenvalues -- -0.64774 -0.63880 -0.60411 -0.58548 -0.58137 Alpha occ. eigenvalues -- -0.57525 -0.55897 -0.55119 -0.54075 -0.50402 Alpha occ. eigenvalues -- -0.47448 -0.46526 -0.45501 -0.44844 -0.43858 Alpha occ. eigenvalues -- -0.43294 -0.42886 -0.38596 -0.33867 Alpha virt. eigenvalues -- -0.03559 -0.01862 0.02381 0.04215 0.04991 Alpha virt. eigenvalues -- 0.05798 0.07289 0.08954 0.10747 0.11165 Alpha virt. eigenvalues -- 0.11462 0.12591 0.12952 0.13130 0.13711 Alpha virt. eigenvalues -- 0.13919 0.14148 0.14683 0.14825 0.15292 Alpha virt. eigenvalues -- 0.16036 0.16108 0.18033 0.18268 0.18289 Alpha virt. eigenvalues -- 0.19275 0.21597 0.21862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167558 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859551 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.123079 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851477 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.184220 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861492 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.880442 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.143055 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860427 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.157110 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858803 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161719 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.879401 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.884896 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.175352 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.228745 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.798483 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.648013 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.791198 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.653942 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.272036 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.283906 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.275093 Mulliken atomic charges: 1 1 C -0.167558 2 H 0.140449 3 C -0.123079 4 H 0.148523 5 C -0.184220 6 H 0.138508 7 H 0.119558 8 C -0.143055 9 H 0.139573 10 C -0.157110 11 H 0.141197 12 C -0.161719 13 H 0.120599 14 H 0.115104 15 C -0.175352 16 C -0.228745 17 H 0.201517 18 C 0.351987 19 H 0.208802 20 C 0.346058 21 O -0.272036 22 O -0.283906 23 O -0.275093 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027110 3 C 0.025444 5 C 0.073846 8 C -0.003482 10 C -0.015913 12 C 0.073984 15 C 0.026164 16 C -0.019944 18 C 0.351987 20 C 0.346058 21 O -0.272036 22 O -0.283906 23 O -0.275093 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8134 Y= -0.9048 Z= -1.0192 Tot= 5.0026 N-N= 4.858078845298D+02 E-N=-8.719200153468D+02 KE=-4.759430576077D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027680217 -0.031517575 0.012160703 2 1 -0.000430168 -0.001242876 0.000940015 3 6 0.011792279 -0.041786436 -0.001178180 4 1 0.002027429 -0.001462455 -0.000228993 5 6 -0.005969943 -0.047911588 -0.011321154 6 1 -0.001984726 -0.047481193 -0.016897748 7 1 0.000298640 -0.000282833 -0.001619975 8 6 0.002574608 -0.019954211 0.014491153 9 1 -0.000484393 -0.000004615 0.000107443 10 6 -0.027603633 -0.039879165 0.006006413 11 1 -0.002412886 -0.001204124 -0.000650982 12 6 0.007866103 -0.159369051 -0.018046405 13 1 -0.011852282 -0.146669350 -0.041430797 14 1 -0.001044057 -0.002777277 -0.001850927 15 6 -0.027367052 0.120078186 0.066485759 16 6 0.030479606 0.077171984 0.030585143 17 1 -0.004071930 0.021048266 0.002999535 18 6 -0.000880285 0.143230088 -0.025687051 19 1 0.005011476 0.033993055 0.006604229 20 6 0.001242300 0.051197056 0.014266708 21 8 0.039661704 0.037899354 -0.008878974 22 8 -0.018826717 0.033318048 -0.034454076 23 8 0.029654142 0.023606714 0.007598159 ------------------------------------------------------------------- Cartesian Forces: Max 0.159369051 RMS 0.041932327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.195831878 RMS 0.032553617 Search for a local minimum. Step number 1 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00238 0.00927 0.01197 0.01221 0.01517 Eigenvalues --- 0.01618 0.01690 0.01838 0.02074 0.02096 Eigenvalues --- 0.02359 0.02413 0.02600 0.03497 0.03666 Eigenvalues --- 0.04541 0.04847 0.05900 0.06038 0.07821 Eigenvalues --- 0.08147 0.09937 0.11321 0.12592 0.15602 Eigenvalues --- 0.15995 0.15996 0.15996 0.15999 0.16000 Eigenvalues --- 0.17584 0.18114 0.20275 0.20808 0.21994 Eigenvalues --- 0.22663 0.23547 0.24998 0.28488 0.30096 Eigenvalues --- 0.30343 0.30950 0.31216 0.31300 0.32376 Eigenvalues --- 0.32582 0.33648 0.33650 0.33712 0.33713 Eigenvalues --- 0.34599 0.34709 0.34754 0.37032 0.41613 Eigenvalues --- 0.42744 0.52909 0.54006 0.55214 0.96976 Eigenvalues --- 0.969821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.32932500D-01 EMin= 2.37772947D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.07575916 RMS(Int)= 0.00305969 Iteration 2 RMS(Cart)= 0.00510988 RMS(Int)= 0.00090163 Iteration 3 RMS(Cart)= 0.00002122 RMS(Int)= 0.00090150 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00090150 Iteration 1 RMS(Cart)= 0.00067815 RMS(Int)= 0.00020029 Iteration 2 RMS(Cart)= 0.00018686 RMS(Int)= 0.00022021 Iteration 3 RMS(Cart)= 0.00005661 RMS(Int)= 0.00023345 Iteration 4 RMS(Cart)= 0.00001776 RMS(Int)= 0.00023819 Iteration 5 RMS(Cart)= 0.00000565 RMS(Int)= 0.00023976 Iteration 6 RMS(Cart)= 0.00000180 RMS(Int)= 0.00024026 Iteration 7 RMS(Cart)= 0.00000058 RMS(Int)= 0.00024042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07817 0.00094 0.00000 0.00080 0.00080 2.07897 R2 2.53715 0.01739 0.00000 0.01073 0.01053 2.54768 R3 2.74316 -0.02052 0.00000 -0.01712 -0.01691 2.72624 R4 2.07928 0.00180 0.00000 0.00153 0.00153 2.08081 R5 2.80356 0.01615 0.00000 0.00956 0.01168 2.81524 R6 4.15740 0.05509 0.00000 0.00000 0.00000 4.15739 R7 3.70524 0.03050 0.00000 0.03264 0.03711 3.74235 R8 2.13787 0.02042 0.00000 0.01708 0.01766 2.15554 R9 2.12808 0.00079 0.00000 0.00070 0.00070 2.12878 R10 2.88117 -0.02874 0.00000 -0.02835 -0.02678 2.85439 R11 3.12236 0.11051 0.00000 0.16430 0.16548 3.28784 R12 2.07819 0.00046 0.00000 0.00039 0.00039 2.07857 R13 2.54442 0.00956 0.00000 0.00495 0.00542 2.54983 R14 2.07925 0.00239 0.00000 0.00203 0.00203 2.08128 R15 2.77536 -0.00995 0.00000 -0.01291 -0.01258 2.76279 R16 4.15740 0.16770 0.00000 0.00000 0.00000 4.15740 R17 2.07392 0.05624 0.00000 0.03603 0.03722 2.11114 R18 2.12302 0.00312 0.00000 0.00277 0.00277 2.12579 R19 2.16615 0.19583 0.00000 0.16875 0.16941 2.33555 R20 2.53520 0.08322 0.00000 0.05228 0.05126 2.58645 R21 2.06077 0.00430 0.00000 0.00358 0.00358 2.06435 R22 2.83231 0.08495 0.00000 0.08073 0.07953 2.91184 R23 2.06143 -0.00184 0.00000 -0.00109 -0.00138 2.06005 R24 2.83821 0.03144 0.00000 0.02816 0.02728 2.86549 R25 2.65962 0.04954 0.00000 0.03497 0.03500 2.69462 R26 2.29872 0.04547 0.00000 0.01827 0.01827 2.31699 R27 2.66218 0.01398 0.00000 0.01108 0.00962 2.67181 R28 2.29875 0.02831 0.00000 0.01137 0.01137 2.31012 A1 2.13086 0.00611 0.00000 0.00609 0.00610 2.13696 A2 2.05224 0.00527 0.00000 0.00506 0.00508 2.05732 A3 2.10007 -0.01146 0.00000 -0.01130 -0.01182 2.08825 A4 2.12905 -0.00465 0.00000 -0.00671 -0.00628 2.12278 A5 2.12777 0.01207 0.00000 0.01678 0.01589 2.14366 A6 2.02614 -0.00752 0.00000 -0.01025 -0.00982 2.01632 A7 1.90104 0.00226 0.00000 -0.00276 -0.00349 1.89755 A8 1.87057 0.00030 0.00000 0.00483 0.00445 1.87502 A9 2.01994 -0.00501 0.00000 -0.00763 -0.00693 2.01301 A10 1.87477 0.01764 0.00000 0.02750 0.02804 1.90281 A11 1.89414 -0.01977 0.00000 -0.02771 -0.02825 1.86588 A12 1.89840 0.00693 0.00000 0.00942 0.00924 1.90764 A13 2.04771 0.00510 0.00000 0.00599 0.00577 2.05348 A14 2.10904 -0.00956 0.00000 -0.01118 -0.01077 2.09827 A15 2.12637 0.00450 0.00000 0.00525 0.00504 2.13141 A16 2.12072 -0.01250 0.00000 -0.01336 -0.01378 2.10694 A17 2.14479 0.02389 0.00000 0.02571 0.02598 2.17077 A18 2.01745 -0.01104 0.00000 -0.01164 -0.01205 2.00541 A19 1.99198 -0.00204 0.00000 0.00386 0.00170 1.99368 A20 1.95377 -0.00010 0.00000 0.00508 0.00450 1.95827 A21 1.89164 0.01468 0.00000 0.02025 0.02089 1.91254 A22 1.84059 -0.02749 0.00000 -0.06689 -0.06568 1.77490 A23 1.93254 0.01122 0.00000 0.02541 0.02500 1.95753 A24 1.84818 0.00348 0.00000 0.01192 0.01122 1.85940 A25 3.00674 -0.04318 0.00000 -0.05955 -0.06103 2.94571 A26 2.28213 0.01851 0.00000 0.01654 0.01637 2.29850 A27 1.87249 -0.03075 0.00000 -0.02573 -0.02642 1.84607 A28 2.12844 0.01195 0.00000 0.00847 0.00836 2.13680 A29 2.26903 0.00241 0.00000 0.00168 0.00133 2.27036 A30 1.89290 0.01696 0.00000 0.01664 0.01793 1.91083 A31 2.12119 -0.01930 0.00000 -0.01808 -0.01922 2.10197 A32 1.21926 0.02634 0.00000 0.02943 0.02722 1.24648 A33 1.57107 0.01876 0.00000 0.04351 0.04334 1.61441 A34 1.88421 -0.01315 0.00000 -0.01760 -0.01565 1.86856 A35 1.90407 -0.00527 0.00000 -0.00562 -0.00536 1.89871 A36 2.33296 0.01556 0.00000 0.01393 0.01362 2.34658 A37 2.04596 -0.00966 0.00000 -0.00721 -0.00861 2.03734 A38 1.88868 -0.00010 0.00000 -0.00093 -0.00231 1.88637 A39 2.35126 0.00023 0.00000 0.00051 0.00026 2.35152 A40 2.04319 -0.00044 0.00000 -0.00022 -0.00041 2.04278 A41 1.86620 0.01916 0.00000 0.01537 0.01542 1.88162 D1 0.00337 -0.00123 0.00000 -0.00227 -0.00235 0.00102 D2 3.12143 -0.00674 0.00000 -0.01189 -0.01166 3.10977 D3 3.13929 -0.01904 0.00000 -0.03623 -0.03628 3.10301 D4 -0.02584 -0.02455 0.00000 -0.04586 -0.04559 -0.07142 D5 -0.13529 -0.00114 0.00000 -0.00266 -0.00282 -0.13811 D6 3.01847 -0.00490 0.00000 -0.00852 -0.00821 3.01026 D7 3.01173 0.01588 0.00000 0.02980 0.02956 3.04129 D8 -0.11770 0.01212 0.00000 0.02395 0.02417 -0.09352 D9 2.43441 -0.01941 0.00000 -0.03304 -0.03349 2.40091 D10 -1.82557 0.00261 0.00000 0.00040 0.00013 -1.82544 D11 0.29544 0.00848 0.00000 0.01118 0.01083 0.30627 D12 -0.72941 -0.02459 0.00000 -0.04211 -0.04226 -0.77167 D13 1.29380 -0.00257 0.00000 -0.00867 -0.00863 1.28517 D14 -2.86838 0.00330 0.00000 0.00211 0.00207 -2.86631 D15 -0.41258 0.02416 0.00000 0.04675 0.04689 -0.36569 D16 1.67645 -0.01341 0.00000 -0.03436 -0.03378 1.64266 D17 -2.57478 -0.00020 0.00000 -0.00447 -0.00403 -2.57881 D18 -2.55520 0.04034 0.00000 0.07765 0.07760 -2.47760 D19 -0.46618 0.00277 0.00000 -0.00346 -0.00307 -0.46925 D20 1.56579 0.01598 0.00000 0.02644 0.02667 1.59246 D21 1.69346 0.02642 0.00000 0.05502 0.05498 1.74843 D22 -2.50070 -0.01115 0.00000 -0.02610 -0.02570 -2.52640 D23 -0.46874 0.00206 0.00000 0.00380 0.00405 -0.46469 D24 3.12921 0.00163 0.00000 -0.00008 -0.00087 3.12835 D25 -0.03627 0.02036 0.00000 0.03692 0.03636 0.00009 D26 0.00034 -0.00230 0.00000 -0.00620 -0.00650 -0.00616 D27 3.11805 0.01642 0.00000 0.03080 0.03073 -3.13441 D28 0.30110 -0.03293 0.00000 -0.06511 -0.06563 0.23547 D29 -1.85052 -0.01181 0.00000 -0.02594 -0.02731 -1.87783 D30 2.44115 -0.00638 0.00000 -0.01587 -0.01605 2.42509 D31 -2.86307 -0.01529 0.00000 -0.03019 -0.03041 -2.89348 D32 1.26849 0.00583 0.00000 0.00898 0.00792 1.27641 D33 -0.72303 0.01127 0.00000 0.01905 0.01917 -0.70386 D34 -1.10698 0.03175 0.00000 0.03678 0.03868 -1.06830 D35 1.06876 0.01044 0.00000 -0.00086 0.00075 1.06951 D36 3.11813 0.01203 0.00000 0.00245 0.00381 3.12194 D37 -0.34622 0.03328 0.00000 0.03593 0.03608 -0.31014 D38 1.58039 0.01671 0.00000 0.00888 0.01174 1.59213 D39 -2.63022 0.01100 0.00000 0.01414 0.01558 -2.61464 D40 0.00165 0.00898 0.00000 0.01171 0.01307 0.01471 D41 3.13115 0.01630 0.00000 0.03469 0.03399 -3.11804 D42 3.12607 -0.01105 0.00000 -0.03737 -0.03501 3.09106 D43 -0.02761 -0.00373 0.00000 -0.01439 -0.01410 -0.04170 D44 1.47091 0.02567 0.00000 0.05947 0.05725 1.52816 D45 0.02712 -0.00825 0.00000 -0.00394 -0.00393 0.02319 D46 -3.13742 0.02723 0.00000 0.05805 0.05717 -3.08025 D47 -1.68601 0.00792 0.00000 0.01580 0.01486 -1.67115 D48 -3.12980 -0.02600 0.00000 -0.04761 -0.04632 3.10707 D49 -0.01115 0.00948 0.00000 0.01438 0.01478 0.00362 D50 0.01980 0.01450 0.00000 0.02836 0.02803 0.04783 D51 -3.13354 -0.02100 0.00000 -0.04242 -0.04162 3.10803 D52 -3.13266 0.02123 0.00000 0.04915 0.04673 -3.08592 D53 -0.00280 -0.01427 0.00000 -0.02163 -0.02292 -0.02572 D54 -1.21217 -0.01943 0.00000 -0.02738 -0.02421 -1.23638 D55 -0.01426 0.01635 0.00000 0.02094 0.02075 0.00649 D56 -3.13718 -0.01288 0.00000 -0.02980 -0.02840 3.11760 D57 -0.00224 -0.01864 0.00000 -0.02935 -0.02902 -0.03127 D58 -3.13447 0.00969 0.00000 0.02712 0.02650 -3.10797 Item Value Threshold Converged? Maximum Force 0.169076 0.000450 NO RMS Force 0.028016 0.000300 NO Maximum Displacement 0.335013 0.001800 NO RMS Displacement 0.079162 0.001200 NO Predicted change in Energy=-1.024014D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002202 0.012884 0.002781 2 1 0 -0.007281 0.032286 1.102741 3 6 0 1.138257 -0.039090 -0.714316 4 1 0 2.125620 -0.065682 -0.227632 5 6 0 1.154072 -0.105511 -2.202511 6 1 0 1.967902 0.592669 -2.591523 7 1 0 1.410017 -1.164119 -2.490346 8 6 0 -1.270893 0.094516 -0.679160 9 1 0 -2.183623 0.037793 -0.067964 10 6 0 -1.313265 0.227537 -2.021231 11 1 0 -2.277291 0.278151 -2.551421 12 6 0 -0.133193 0.299081 -2.881328 13 1 0 -0.133786 1.376289 -3.177445 14 1 0 -0.262173 -0.293484 -3.828785 15 6 0 -0.426250 2.229503 -1.808294 16 6 0 0.786618 2.079424 -1.192059 17 1 0 -1.447674 2.177755 -1.424409 18 6 0 -0.110318 2.608666 -3.267995 19 1 0 1.022347 1.856053 -0.151422 20 6 0 1.896980 2.287242 -2.203605 21 8 0 1.304950 2.631383 -3.440564 22 8 0 -0.789706 2.910721 -4.242939 23 8 0 3.118348 2.290584 -2.151962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100143 0.000000 3 C 1.348174 2.149197 0.000000 4 H 2.141702 2.515702 1.101115 0.000000 5 C 2.492849 3.506055 1.489761 2.201281 0.000000 6 H 3.308757 4.226460 2.147403 2.458919 1.140660 7 H 3.097641 4.043562 2.119865 2.615058 1.126502 8 C 1.442665 2.185351 2.413107 3.430137 2.870725 9 H 2.182710 2.471244 3.385051 4.313441 3.964471 10 C 2.421072 3.391596 2.790891 3.889589 2.496304 11 H 3.430793 4.308862 3.891216 4.990375 3.470329 12 C 2.901233 3.994977 2.535131 3.503911 1.510476 13 H 3.462662 4.488022 3.112619 3.985674 2.191987 14 H 3.852576 4.948843 3.424301 4.326864 2.164682 15 C 2.893650 3.671161 2.964959 3.778677 2.846948 16 C 2.514054 3.176029 2.199998 2.706386 2.435155 17 H 2.968658 3.614451 3.479321 4.385626 3.547933 18 C 4.177050 5.074611 3.884692 4.625512 3.178159 19 H 2.114415 2.441144 1.980367 2.217224 2.841135 20 C 3.694284 4.432038 2.864518 3.081071 2.505430 21 O 4.519050 5.396191 3.819901 4.274411 3.007679 22 O 5.200361 6.121590 4.986944 5.786259 4.127866 23 O 4.423649 5.046044 3.378605 3.200085 3.098743 6 7 8 9 10 6 H 0.000000 7 H 1.846017 0.000000 8 C 3.794085 3.471575 0.000000 9 H 4.889928 4.497419 1.099934 0.000000 10 C 3.350315 3.094033 1.349313 2.146807 0.000000 11 H 4.257017 3.959812 2.133523 2.496819 1.101367 12 C 2.141210 2.162249 2.487117 3.491068 1.462003 13 H 2.318288 3.051083 3.029420 3.957560 2.011872 14 H 2.699874 2.312065 3.329895 4.236212 2.154880 15 C 3.004103 3.918385 2.558620 3.304649 2.200001 16 C 2.358893 3.548909 2.904527 3.775471 2.920021 17 H 3.942184 4.524461 2.219580 2.638372 2.043921 18 C 2.973358 4.141264 3.790771 4.598715 2.944702 19 H 2.905909 3.839569 2.939467 3.686636 3.406366 20 C 1.739853 3.497320 4.143355 5.125652 3.818548 21 O 2.305804 3.914051 4.549287 5.501935 3.827274 22 O 3.962946 4.951231 4.567611 5.256152 3.522722 23 O 2.097536 3.868834 5.124187 6.126093 4.890035 11 12 13 14 15 11 H 0.000000 12 C 2.169431 0.000000 13 H 2.488459 1.117167 0.000000 14 H 2.453391 1.124919 1.796905 0.000000 15 C 2.790406 2.227961 1.639538 3.236474 0.000000 16 C 3.805258 2.620936 2.298544 3.699052 1.368692 17 H 2.359432 2.716596 2.332764 3.646020 1.092407 18 C 3.261985 2.341841 1.235922 2.959733 1.540877 19 H 4.374629 3.348406 3.274696 4.448988 2.232291 20 C 4.645638 2.921248 2.429446 3.736749 2.357329 21 O 4.377297 2.796540 1.927292 3.340874 2.413062 22 O 3.464760 3.017558 1.979896 3.273643 2.554144 23 O 5.772554 3.882085 3.530429 4.573518 3.561743 16 17 18 19 20 16 C 0.000000 17 H 2.248492 0.000000 18 C 2.322520 2.317976 0.000000 19 H 1.090132 2.797319 3.400350 0.000000 20 C 1.516350 3.435963 2.294664 2.272083 0.000000 21 O 2.372573 3.442034 1.425931 3.391085 1.413860 22 O 3.533231 2.985678 1.226100 4.597431 3.430144 23 O 2.530409 4.625000 3.430888 2.929880 1.222465 21 22 23 21 O 0.000000 22 O 2.260403 0.000000 23 O 2.250567 4.475449 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384567 0.603120 -0.486639 2 1 0 -3.074578 1.053911 -1.215327 3 6 0 -1.551566 1.341992 0.273461 4 1 0 -1.524064 2.440296 0.199805 5 6 0 -0.642135 0.743802 1.290561 6 1 0 0.374599 1.255876 1.218878 7 1 0 -1.087000 0.951118 2.304525 8 6 0 -2.351510 -0.835912 -0.389797 9 1 0 -3.108887 -1.402898 -0.950832 10 6 0 -1.420457 -1.443990 0.374420 11 1 0 -1.395451 -2.541415 0.464095 12 6 0 -0.397904 -0.739812 1.146413 13 1 0 0.524032 -0.960371 0.555270 14 1 0 -0.243655 -1.196969 2.162611 15 6 0 0.126405 -0.732865 -1.018965 16 6 0 0.068525 0.634496 -1.036024 17 1 0 -0.521824 -1.493145 -1.460697 18 6 0 1.429196 -1.087688 -0.276578 19 1 0 -0.662122 1.300437 -1.495441 20 6 0 1.255291 1.200373 -0.280585 21 8 0 2.064895 0.119489 0.138020 22 8 0 2.011584 -2.134960 -0.017024 23 8 0 1.664931 2.326979 -0.041057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2994407 0.9530974 0.6825770 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.6431300072 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.128028840199 A.U. after 15 cycles Convg = 0.6923D-08 -V/T = 1.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017198875 -0.022450850 0.007339041 2 1 0.000472064 -0.001446111 -0.000007549 3 6 0.008620678 -0.035183407 -0.001750528 4 1 0.001657743 -0.003109705 0.000090303 5 6 0.005871165 -0.025554792 -0.004528411 6 1 0.000755011 -0.034537361 -0.007396177 7 1 0.001628534 0.001660078 -0.001328666 8 6 0.000160576 -0.023729673 0.012220906 9 1 -0.000644796 0.000734190 -0.000472717 10 6 -0.035831663 -0.043055953 0.005480514 11 1 -0.002946126 0.000122221 -0.000459118 12 6 0.006525225 -0.102571270 -0.019359490 13 1 0.001324495 -0.105001690 -0.041645777 14 1 -0.001030131 -0.001655529 0.001043927 15 6 0.022444330 0.104962977 0.035255289 16 6 0.005930852 0.060284708 -0.002899240 17 1 0.000541708 0.023998486 0.001132377 18 6 0.000968693 0.097275316 -0.001248719 19 1 0.004214696 0.028342374 0.005365594 20 6 -0.011090337 0.036289316 0.010739104 21 8 0.008901489 0.018699084 0.004831256 22 8 -0.001702406 0.018210459 -0.003600991 23 8 0.000427074 0.007717131 0.001199071 ------------------------------------------------------------------- Cartesian Forces: Max 0.105001690 RMS 0.029852808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.143210858 RMS 0.021001588 Search for a local minimum. Step number 2 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.40D-02 DEPred=-1.02D-01 R= 8.20D-01 SS= 1.41D+00 RLast= 3.80D-01 DXNew= 5.0454D-01 1.1409D+00 Trust test= 8.20D-01 RLast= 3.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.543 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.80393. Iteration 1 RMS(Cart)= 0.13125984 RMS(Int)= 0.01628984 Iteration 2 RMS(Cart)= 0.02536363 RMS(Int)= 0.00436518 Iteration 3 RMS(Cart)= 0.00042273 RMS(Int)= 0.00435309 Iteration 4 RMS(Cart)= 0.00002164 RMS(Int)= 0.00435309 Iteration 5 RMS(Cart)= 0.00000113 RMS(Int)= 0.00435309 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00435309 Iteration 1 RMS(Cart)= 0.00320155 RMS(Int)= 0.00095512 Iteration 2 RMS(Cart)= 0.00087017 RMS(Int)= 0.00104740 Iteration 3 RMS(Cart)= 0.00025273 RMS(Int)= 0.00110467 Iteration 4 RMS(Cart)= 0.00007528 RMS(Int)= 0.00112386 Iteration 5 RMS(Cart)= 0.00002263 RMS(Int)= 0.00112979 Iteration 6 RMS(Cart)= 0.00000683 RMS(Int)= 0.00113160 Iteration 7 RMS(Cart)= 0.00000206 RMS(Int)= 0.00113214 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00113231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07897 -0.00004 0.00144 0.00000 0.00144 2.08041 R2 2.54768 0.01197 0.01900 0.00000 0.01822 2.56590 R3 2.72624 -0.00973 -0.03051 0.00000 -0.02862 2.69762 R4 2.08081 0.00160 0.00275 0.00000 0.00276 2.08356 R5 2.81524 0.01118 0.02107 0.00000 0.03020 2.84544 R6 4.15739 0.04373 0.00000 0.00000 0.00000 4.15739 R7 3.74235 0.03476 0.06695 0.00000 0.09011 3.83246 R8 2.15554 0.01088 0.03187 0.00000 0.03465 2.19019 R9 2.12878 -0.00085 0.00127 0.00000 0.00127 2.13005 R10 2.85439 -0.00018 -0.04832 0.00000 -0.04013 2.81425 R11 3.28784 0.05897 0.29852 0.00000 0.30300 3.59084 R12 2.07857 0.00023 0.00070 0.00000 0.00070 2.07927 R13 2.54983 0.00972 0.00977 0.00000 0.01246 2.56230 R14 2.08128 0.00281 0.00366 0.00000 0.00366 2.08495 R15 2.76279 0.00931 -0.02269 0.00000 -0.02130 2.74149 R16 4.15740 0.12894 0.00000 0.00000 0.00000 4.15740 R17 2.11114 0.04366 0.06715 0.00000 0.07374 2.18488 R18 2.12579 0.00011 0.00499 0.00000 0.00500 2.13079 R19 2.33555 0.14321 0.30560 0.00000 0.30830 2.64386 R20 2.58645 0.01511 0.09246 0.00000 0.08589 2.67234 R21 2.06435 -0.00125 0.00646 0.00000 0.00646 2.07081 R22 2.91184 0.02369 0.14346 0.00000 0.13612 3.04796 R23 2.06005 -0.00195 -0.00249 0.00000 -0.00506 2.05499 R24 2.86549 -0.00364 0.04921 0.00000 0.04495 2.91044 R25 2.69462 0.00333 0.06313 0.00000 0.06371 2.75833 R26 2.31699 0.00829 0.03296 0.00000 0.03296 2.34995 R27 2.67181 -0.00257 0.01736 0.00000 0.01279 2.68460 R28 2.31012 0.00050 0.02052 0.00000 0.02052 2.33064 A1 2.13696 0.00123 0.01100 0.00000 0.01076 2.14772 A2 2.05732 0.00216 0.00916 0.00000 0.00905 2.06637 A3 2.08825 -0.00371 -0.02131 0.00000 -0.02340 2.06485 A4 2.12278 -0.00281 -0.01132 0.00000 -0.00890 2.11387 A5 2.14366 0.00739 0.02867 0.00000 0.02373 2.16740 A6 2.01632 -0.00480 -0.01772 0.00000 -0.01531 2.00101 A7 1.89755 -0.00057 -0.00630 0.00000 -0.01007 1.88748 A8 1.87502 0.00035 0.00802 0.00000 0.00643 1.88145 A9 2.01301 -0.00387 -0.01250 0.00000 -0.00897 2.00404 A10 1.90281 0.00552 0.05059 0.00000 0.05273 1.95554 A11 1.86588 -0.00587 -0.05097 0.00000 -0.05290 1.81298 A12 1.90764 0.00501 0.01667 0.00000 0.01551 1.92316 A13 2.05348 0.00308 0.01041 0.00000 0.00917 2.06265 A14 2.09827 -0.00436 -0.01943 0.00000 -0.01699 2.08128 A15 2.13141 0.00131 0.00910 0.00000 0.00785 2.13926 A16 2.10694 -0.00690 -0.02485 0.00000 -0.02637 2.08057 A17 2.17077 0.01157 0.04687 0.00000 0.04678 2.21755 A18 2.00541 -0.00480 -0.02174 0.00000 -0.02287 1.98254 A19 1.99368 -0.00441 0.00307 0.00000 -0.00660 1.98707 A20 1.95827 -0.00797 0.00811 0.00000 0.00435 1.96262 A21 1.91254 0.00829 0.03769 0.00000 0.04006 1.95260 A22 1.77490 -0.00861 -0.11849 0.00000 -0.11217 1.66274 A23 1.95753 0.00832 0.04509 0.00000 0.04306 2.00059 A24 1.85940 0.00348 0.02024 0.00000 0.01708 1.87648 A25 2.94571 -0.03952 -0.11009 0.00000 -0.11613 2.82957 A26 2.29850 0.00912 0.02953 0.00000 0.02788 2.32639 A27 1.84607 -0.00985 -0.04766 0.00000 -0.04936 1.79671 A28 2.13680 0.00033 0.01508 0.00000 0.01421 2.15101 A29 2.27036 0.00600 0.00239 0.00000 -0.00494 2.26542 A30 1.91083 0.00228 0.03234 0.00000 0.03795 1.94877 A31 2.10197 -0.00828 -0.03468 0.00000 -0.03351 2.06846 A32 1.24648 0.03118 0.04910 0.00000 0.03729 1.28376 A33 1.61441 -0.01077 0.07819 0.00000 0.07578 1.69019 A34 1.86856 -0.00273 -0.02822 0.00000 -0.01750 1.85106 A35 1.89871 0.00097 -0.00967 0.00000 -0.00831 1.89040 A36 2.34658 -0.00046 0.02458 0.00000 0.02197 2.36856 A37 2.03734 -0.00123 -0.01554 0.00000 -0.02071 2.01663 A38 1.88637 0.00696 -0.00417 0.00000 -0.01055 1.87583 A39 2.35152 -0.00363 0.00047 0.00000 -0.00087 2.35066 A40 2.04278 -0.00421 -0.00074 0.00000 -0.00139 2.04139 A41 1.88162 -0.00061 0.02782 0.00000 0.02683 1.90846 D1 0.00102 0.00144 -0.00424 0.00000 -0.00449 -0.00347 D2 3.10977 -0.00716 -0.02103 0.00000 -0.01972 3.09005 D3 3.10301 -0.00821 -0.06545 0.00000 -0.06540 3.03761 D4 -0.07142 -0.01681 -0.08223 0.00000 -0.08063 -0.15206 D5 -0.13811 0.00068 -0.00509 0.00000 -0.00562 -0.14373 D6 3.01026 -0.00413 -0.01481 0.00000 -0.01314 2.99712 D7 3.04129 0.00990 0.05333 0.00000 0.05232 3.09362 D8 -0.09352 0.00509 0.04361 0.00000 0.04480 -0.04872 D9 2.40091 -0.00183 -0.06042 0.00000 -0.06202 2.33889 D10 -1.82544 0.00459 0.00024 0.00000 -0.00118 -1.82662 D11 0.30627 0.00875 0.01954 0.00000 0.01772 0.32399 D12 -0.77167 -0.00992 -0.07623 0.00000 -0.07632 -0.84799 D13 1.28517 -0.00350 -0.01557 0.00000 -0.01548 1.26969 D14 -2.86631 0.00065 0.00373 0.00000 0.00343 -2.86288 D15 -0.36569 0.01306 0.08459 0.00000 0.08404 -0.28165 D16 1.64266 -0.00636 -0.06094 0.00000 -0.05794 1.58472 D17 -2.57881 -0.00156 -0.00728 0.00000 -0.00576 -2.58457 D18 -2.47760 0.02059 0.13998 0.00000 0.13848 -2.33913 D19 -0.46925 0.00117 -0.00555 0.00000 -0.00350 -0.47275 D20 1.59246 0.00596 0.04812 0.00000 0.04868 1.64114 D21 1.74843 0.01466 0.09917 0.00000 0.09806 1.84649 D22 -2.52640 -0.00475 -0.04635 0.00000 -0.04393 -2.57032 D23 -0.46469 0.00004 0.00731 0.00000 0.00826 -0.45644 D24 3.12835 0.00301 -0.00156 0.00000 -0.00509 3.12326 D25 0.00009 0.01598 0.06559 0.00000 0.06306 0.06315 D26 -0.00616 -0.00202 -0.01173 0.00000 -0.01296 -0.01911 D27 -3.13441 0.01095 0.05543 0.00000 0.05519 -3.07922 D28 0.23547 -0.02279 -0.11839 0.00000 -0.12007 0.11540 D29 -1.87783 -0.00528 -0.04926 0.00000 -0.05563 -1.93346 D30 2.42509 -0.00805 -0.02896 0.00000 -0.03026 2.39483 D31 -2.89348 -0.01047 -0.05485 0.00000 -0.05511 -2.94858 D32 1.27641 0.00704 0.01428 0.00000 0.00933 1.28574 D33 -0.70386 0.00427 0.03458 0.00000 0.03470 -0.66915 D34 -1.06830 0.00585 0.06977 0.00000 0.07604 -0.99226 D35 1.06951 -0.00874 0.00135 0.00000 0.00679 1.07630 D36 3.12194 -0.00193 0.00688 0.00000 0.01206 3.13400 D37 -0.31014 -0.00200 0.06509 0.00000 0.06309 -0.24705 D38 1.59213 0.00052 0.02119 0.00000 0.03059 1.62272 D39 -2.61464 -0.00543 0.02810 0.00000 0.03300 -2.58164 D40 0.01471 0.00847 0.02357 0.00000 0.03040 0.04511 D41 -3.11804 0.00857 0.06131 0.00000 0.05768 -3.06036 D42 3.09106 0.00115 -0.06316 0.00000 -0.05058 3.04047 D43 -0.04170 0.00125 -0.02543 0.00000 -0.02330 -0.06500 D44 1.52816 -0.01038 0.10327 0.00000 0.09145 1.61961 D45 0.02319 -0.00934 -0.00708 0.00000 -0.00751 0.01568 D46 -3.08025 0.01552 0.10313 0.00000 0.09812 -2.98213 D47 -1.67115 -0.01639 0.02681 0.00000 0.02201 -1.64914 D48 3.10707 -0.01535 -0.08355 0.00000 -0.07694 3.03013 D49 0.00362 0.00950 0.02666 0.00000 0.02869 0.03232 D50 0.04783 0.00760 0.05057 0.00000 0.04796 0.09579 D51 3.10803 -0.00689 -0.07507 0.00000 -0.07118 3.03686 D52 -3.08592 0.00761 0.08430 0.00000 0.07170 -3.01422 D53 -0.02572 -0.00688 -0.04134 0.00000 -0.04744 -0.07316 D54 -1.23638 -0.01544 -0.04367 0.00000 -0.02770 -1.26409 D55 0.00649 0.01379 0.03743 0.00000 0.03652 0.04302 D56 3.11760 -0.00607 -0.05124 0.00000 -0.04412 3.07348 D57 -0.03127 -0.01317 -0.05236 0.00000 -0.04983 -0.08109 D58 -3.10797 -0.00154 0.04780 0.00000 0.04486 -3.06311 Item Value Threshold Converged? Maximum Force 0.122545 0.000450 NO RMS Force 0.016537 0.000300 NO Maximum Displacement 0.593405 0.001800 NO RMS Displacement 0.144543 0.001200 NO Predicted change in Energy=-2.040633D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126947 0.012037 0.002487 2 1 0 -0.167740 0.079714 1.100555 3 6 0 1.037610 -0.049462 -0.692994 4 1 0 2.011475 -0.030591 -0.176370 5 6 0 1.122796 -0.206396 -2.188108 6 1 0 1.899084 0.555984 -2.587394 7 1 0 1.423964 -1.270459 -2.406266 8 6 0 -1.348142 0.113705 -0.729742 9 1 0 -2.293179 0.116997 -0.166214 10 6 0 -1.304325 0.202887 -2.082005 11 1 0 -2.249160 0.263828 -2.648447 12 6 0 -0.125414 0.135797 -2.924797 13 1 0 -0.159493 1.246639 -3.243615 14 1 0 -0.248312 -0.488358 -3.855778 15 6 0 -0.348666 2.143538 -1.681260 16 6 0 0.975571 2.093313 -1.187628 17 1 0 -1.331393 2.035303 -1.208638 18 6 0 -0.148893 2.645024 -3.201153 19 1 0 1.336364 1.890299 -0.182056 20 6 0 2.003931 2.428858 -2.283946 21 8 0 1.280325 2.815495 -3.443728 22 8 0 -0.897456 3.022723 -4.119516 23 8 0 3.225455 2.597773 -2.304779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100907 0.000000 3 C 1.357818 2.164803 0.000000 4 H 2.146313 2.528178 1.102574 0.000000 5 C 2.531458 3.544383 1.505740 2.206297 0.000000 6 H 3.332891 4.254358 2.167361 2.483895 1.158997 7 H 3.138824 4.080966 2.139020 2.618182 1.127175 8 C 1.427520 2.178186 2.391608 3.407942 2.887011 9 H 2.175324 2.474588 3.376294 4.307195 3.982653 10 C 2.401614 3.381669 2.734536 3.831512 2.463673 11 H 3.405090 4.291995 3.837291 4.934658 3.435565 12 C 2.929900 4.025965 2.523468 3.485373 1.489239 13 H 3.473109 4.498177 3.101387 3.968931 2.206733 14 H 3.892471 4.989432 3.442299 4.342145 2.177283 15 C 2.725336 3.468515 2.776270 3.544262 2.818561 16 C 2.638869 3.255383 2.199998 2.570351 2.512230 17 H 2.647852 3.242035 3.197547 4.063036 3.465202 18 C 4.146856 5.008579 3.867674 4.579893 3.282385 19 H 2.388138 2.680604 2.028049 2.036080 2.909637 20 C 3.950879 4.657196 3.099512 3.238953 2.780315 21 O 4.660063 5.498354 3.979123 4.394361 3.276160 22 O 5.162250 6.036798 4.992379 5.773474 4.270710 23 O 4.821630 5.426850 3.793728 3.593351 3.506873 6 7 8 9 10 6 H 0.000000 7 H 1.895900 0.000000 8 C 3.767089 3.522956 0.000000 9 H 4.861058 4.556317 1.100304 0.000000 10 C 3.262196 3.117604 1.355908 2.157653 0.000000 11 H 4.158967 3.988048 2.125040 2.486962 1.103306 12 C 2.094991 2.155691 2.512731 3.508467 1.450735 13 H 2.268341 3.089381 3.002663 3.911407 1.936336 14 H 2.703841 2.347184 3.368116 4.261551 2.176983 15 C 2.897203 3.914489 2.454498 3.191138 2.200001 16 C 2.274995 3.605703 3.086770 3.953965 3.093791 17 H 3.811212 4.467031 1.980445 2.385704 2.030086 18 C 2.989147 4.293801 3.735458 4.494413 2.924303 19 H 2.807615 3.865899 3.265397 4.039608 3.664751 20 C 1.900193 3.746501 4.360261 5.319271 3.992528 21 O 2.494306 4.218053 4.644806 5.549227 3.919237 22 O 4.031481 5.172584 4.489551 5.100969 3.502637 23 O 2.451130 4.268359 5.437751 6.417401 5.128744 11 12 13 14 15 11 H 0.000000 12 C 2.145474 0.000000 13 H 2.384712 1.156191 0.000000 14 H 2.454959 1.127563 1.841968 0.000000 15 C 2.842645 2.372182 1.811399 3.415475 0.000000 16 C 3.984959 2.839330 2.496460 3.909212 1.414143 17 H 2.460380 2.829790 2.477190 3.814351 1.095827 18 C 3.222840 2.524509 1.399069 3.202577 1.612909 19 H 4.645909 3.568991 3.467713 4.654615 2.269597 20 C 4.786334 3.194203 2.645565 4.006670 2.445271 21 O 4.427272 3.070207 2.138791 3.663599 2.492275 22 O 3.406266 3.218345 2.113354 3.580312 2.649383 23 O 5.961276 4.204054 3.763622 4.898659 3.656426 16 17 18 19 20 16 C 0.000000 17 H 2.307789 0.000000 18 C 2.371306 2.395868 0.000000 19 H 1.087456 2.862137 3.448268 0.000000 20 C 1.540139 3.526409 2.350032 2.270162 0.000000 21 O 2.388391 3.524967 1.459646 3.390816 1.420630 22 O 3.601111 3.104272 1.243540 4.666468 3.484256 23 O 2.562125 4.720462 3.491696 2.928334 1.233324 21 22 23 21 O 0.000000 22 O 2.289620 0.000000 23 O 2.264539 4.524626 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335874 -0.832051 -0.604490 2 1 0 2.901221 -1.338795 -1.401729 3 6 0 1.456508 -1.476920 0.204540 4 1 0 1.265594 -2.557030 0.092364 5 6 0 0.718076 -0.823529 1.342543 6 1 0 -0.394401 -1.142828 1.281560 7 1 0 1.201972 -1.157543 2.304211 8 6 0 2.442130 0.587203 -0.493840 9 1 0 3.187827 1.102647 -1.117476 10 6 0 1.628433 1.247384 0.366709 11 1 0 1.723062 2.342262 0.464547 12 6 0 0.666621 0.663611 1.282545 13 1 0 -0.265486 1.050750 0.718563 14 1 0 0.657017 1.125492 2.311123 15 6 0 0.041306 0.583066 -1.004318 16 6 0 -0.278180 -0.793910 -0.963513 17 1 0 0.833443 1.156325 -1.499021 18 6 0 -1.224111 1.269265 -0.276770 19 1 0 0.237790 -1.641666 -1.408087 20 6 0 -1.587565 -1.051032 -0.194471 21 8 0 -2.144880 0.213773 0.133946 22 8 0 -1.632994 2.431933 -0.111211 23 8 0 -2.289951 -2.042972 0.014805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2705465 0.8756547 0.6462725 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0477419871 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.824960467622E-01 A.U. after 20 cycles Convg = 0.7695D-08 -V/T = 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004751877 -0.011085313 0.003752221 2 1 0.001961644 -0.002419034 -0.001283309 3 6 0.006351570 -0.030810865 -0.003186220 4 1 0.001106397 -0.007310138 0.000488924 5 6 0.020559852 -0.005104504 0.008080159 6 1 0.000922225 -0.033021928 0.001365718 7 1 0.003282141 0.005213949 -0.000809113 8 6 -0.008276229 -0.034627647 0.005622797 9 1 -0.001047232 0.001544532 -0.001438284 10 6 -0.054047810 -0.051573527 0.005254084 11 1 -0.003909309 0.002705949 -0.000197675 12 6 -0.001515749 -0.029739157 -0.023233277 13 1 0.015822223 -0.063308052 -0.037746051 14 1 -0.000992626 0.000578764 0.005931108 15 6 0.089882203 0.103447210 -0.011255000 16 6 -0.034444614 0.040961689 -0.038453660 17 1 0.007230798 0.032771908 -0.001283989 18 6 0.004629136 0.057505933 0.013361306 19 1 0.001567101 0.019629836 0.005358375 20 6 -0.026172838 0.032407615 0.011065374 21 8 -0.023864683 -0.009237374 0.020756860 22 8 0.029615331 -0.009204556 0.038218590 23 8 -0.033411407 -0.009325290 -0.000368937 ------------------------------------------------------------------- Cartesian Forces: Max 0.103447210 RMS 0.027405650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.095331466 RMS 0.020985706 Search for a local minimum. Step number 3 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.01024 0.01205 0.01259 0.01523 Eigenvalues --- 0.01631 0.01722 0.01856 0.02092 0.02101 Eigenvalues --- 0.02308 0.02417 0.02913 0.03285 0.03482 Eigenvalues --- 0.04326 0.04947 0.05922 0.06325 0.08776 Eigenvalues --- 0.09326 0.10008 0.11228 0.13131 0.15377 Eigenvalues --- 0.15658 0.15917 0.15956 0.15985 0.15998 Eigenvalues --- 0.17133 0.18282 0.18873 0.20082 0.21762 Eigenvalues --- 0.21993 0.24113 0.24541 0.28923 0.29400 Eigenvalues --- 0.30387 0.30950 0.31172 0.31267 0.32840 Eigenvalues --- 0.33645 0.33648 0.33712 0.33712 0.34645 Eigenvalues --- 0.34686 0.34841 0.36228 0.38450 0.42476 Eigenvalues --- 0.43897 0.52919 0.55220 0.61890 0.96977 Eigenvalues --- 1.001451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.26611647D-01 EMin= 2.72775516D-03 Quartic linear search produced a step of -0.05776. Iteration 1 RMS(Cart)= 0.16384083 RMS(Int)= 0.04199354 Iteration 2 RMS(Cart)= 0.16428588 RMS(Int)= 0.02180896 Iteration 3 RMS(Cart)= 0.05322701 RMS(Int)= 0.00977814 Iteration 4 RMS(Cart)= 0.00457107 RMS(Int)= 0.00966426 Iteration 5 RMS(Cart)= 0.00035943 RMS(Int)= 0.00966413 Iteration 6 RMS(Cart)= 0.00003271 RMS(Int)= 0.00966413 Iteration 7 RMS(Cart)= 0.00000300 RMS(Int)= 0.00966413 Iteration 8 RMS(Cart)= 0.00000027 RMS(Int)= 0.00966413 Iteration 1 RMS(Cart)= 0.00173195 RMS(Int)= 0.00037646 Iteration 2 RMS(Cart)= 0.00036502 RMS(Int)= 0.00040876 Iteration 3 RMS(Cart)= 0.00009121 RMS(Int)= 0.00042619 Iteration 4 RMS(Cart)= 0.00002419 RMS(Int)= 0.00043136 Iteration 5 RMS(Cart)= 0.00000653 RMS(Int)= 0.00043279 Iteration 6 RMS(Cart)= 0.00000177 RMS(Int)= 0.00043318 Iteration 7 RMS(Cart)= 0.00000048 RMS(Int)= 0.00043329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08041 -0.00150 -0.00008 -0.00182 -0.00190 2.07851 R2 2.56590 0.00265 -0.00105 0.01413 0.01113 2.57704 R3 2.69762 0.01150 0.00165 -0.00113 -0.00211 2.69551 R4 2.08356 0.00108 -0.00016 0.00364 0.00348 2.08704 R5 2.84544 -0.00638 -0.00174 -0.00102 0.00758 2.85301 R6 4.15739 0.04982 0.00000 0.00000 0.00000 4.15739 R7 3.83246 0.02979 -0.00520 0.16414 0.17959 4.01204 R8 2.19019 -0.01277 -0.00200 -0.00032 -0.00063 2.18956 R9 2.13005 -0.00389 -0.00007 -0.00649 -0.00656 2.12349 R10 2.81425 0.02802 0.00232 0.02695 0.03182 2.84607 R11 3.59084 0.01397 -0.01750 0.19171 0.18255 3.77339 R12 2.07927 0.00017 -0.00004 0.00066 0.00062 2.07989 R13 2.56230 0.00956 -0.00072 0.01889 0.01746 2.57975 R14 2.08495 0.00360 -0.00021 0.00860 0.00838 2.09333 R15 2.74149 0.02963 0.00123 0.04053 0.04372 2.78521 R16 4.15740 0.09533 0.00000 0.00000 0.00000 4.15740 R17 2.18488 0.02487 -0.00426 0.08081 0.07051 2.25540 R18 2.13079 -0.00511 -0.00029 -0.00651 -0.00680 2.12399 R19 2.64386 0.08447 -0.01781 0.33864 0.30836 2.95222 R20 2.67234 -0.07232 -0.00496 -0.02828 -0.02939 2.64296 R21 2.07081 -0.01028 -0.00037 -0.01390 -0.01427 2.05654 R22 3.04796 -0.05264 -0.00786 -0.01719 -0.02766 3.02030 R23 2.05499 -0.00127 0.00029 -0.00281 -0.00637 2.04862 R24 2.91044 -0.03345 -0.00260 -0.03473 -0.04020 2.87024 R25 2.75833 -0.04993 -0.00368 -0.03764 -0.04185 2.71648 R26 2.34995 -0.04885 -0.00190 -0.01498 -0.01688 2.33307 R27 2.68460 -0.01867 -0.00074 -0.01475 -0.02419 2.66041 R28 2.33064 -0.03436 -0.00119 -0.01306 -0.01425 2.31640 A1 2.14772 -0.00536 -0.00062 -0.00549 -0.00523 2.14249 A2 2.06637 -0.00140 -0.00052 0.00496 0.00527 2.07164 A3 2.06485 0.00682 0.00135 -0.00148 -0.00207 2.06278 A4 2.11387 0.00134 0.00051 -0.00093 -0.00163 2.11224 A5 2.16740 -0.00189 -0.00137 0.00605 0.00476 2.17216 A6 2.00101 0.00003 0.00088 -0.00804 -0.00843 1.99258 A7 1.88748 -0.00179 0.00058 -0.00744 -0.00871 1.87877 A8 1.88145 -0.00220 -0.00037 -0.00033 -0.00124 1.88021 A9 2.00404 0.00432 0.00052 -0.00103 -0.00159 2.00245 A10 1.95554 -0.00593 -0.00305 -0.00498 -0.00577 1.94977 A11 1.81298 0.00248 0.00306 -0.00507 -0.00227 1.81070 A12 1.92316 0.00286 -0.00090 0.01795 0.01851 1.94166 A13 2.06265 0.00144 -0.00053 0.00989 0.00943 2.07207 A14 2.08128 0.00104 0.00098 -0.00791 -0.00810 2.07317 A15 2.13926 -0.00248 -0.00045 -0.00201 -0.00220 2.13706 A16 2.08057 0.00165 0.00152 -0.01353 -0.01443 2.06614 A17 2.21755 -0.00742 -0.00270 0.01003 0.01166 2.22921 A18 1.98254 0.00528 0.00132 -0.00098 -0.00310 1.97944 A19 1.98707 -0.00543 0.00038 -0.01548 -0.02107 1.96600 A20 1.96262 -0.01728 -0.00025 -0.05507 -0.06648 1.89614 A21 1.95260 -0.00074 -0.00231 0.00154 0.01040 1.96300 A22 1.66274 0.01783 0.00648 0.01540 0.02669 1.68942 A23 2.00059 0.00554 -0.00249 0.04340 0.03688 2.03747 A24 1.87648 0.00159 -0.00099 0.00859 0.00901 1.88549 A25 2.82957 -0.01020 0.00671 -0.07853 -0.12945 2.70012 A26 2.32639 -0.00232 -0.00161 0.01741 0.02095 2.34733 A27 1.79671 0.01814 0.00285 0.00515 0.00057 1.79728 A28 2.15101 -0.01547 -0.00082 -0.02585 -0.02310 2.12791 A29 2.26542 0.00556 0.00029 0.01902 0.02744 2.29287 A30 1.94877 -0.01723 -0.00219 -0.02426 -0.02274 1.92603 A31 2.06846 0.01161 0.00194 0.00439 -0.00535 2.06312 A32 1.28376 0.03401 -0.00215 0.16146 0.13511 1.41887 A33 1.69019 -0.02996 -0.00438 -0.10420 -0.12105 1.56913 A34 1.85106 0.00129 0.00101 0.01338 0.04435 1.89541 A35 1.89040 0.00771 0.00048 0.01749 0.01988 1.91028 A36 2.36856 -0.02051 -0.00127 -0.04617 -0.04320 2.32535 A37 2.01663 0.01096 0.00120 0.01539 0.00746 2.02409 A38 1.87583 0.01513 0.00061 0.03774 0.03694 1.91277 A39 2.35066 -0.00789 0.00005 -0.02043 -0.01924 2.33141 A40 2.04139 -0.00654 0.00008 -0.01928 -0.01759 2.02380 A41 1.90846 -0.02360 -0.00155 -0.03711 -0.03803 1.87043 D1 -0.00347 0.00456 0.00026 0.02325 0.02391 0.02044 D2 3.09005 -0.00943 0.00114 -0.05504 -0.05460 3.03545 D3 3.03761 0.00520 0.00378 -0.00019 0.00269 3.04030 D4 -0.15206 -0.00879 0.00466 -0.07848 -0.07582 -0.22788 D5 -0.14373 0.00343 0.00032 0.01614 0.01760 -0.12613 D6 2.99712 -0.00420 0.00076 -0.02481 -0.02559 2.97153 D7 3.09362 0.00308 -0.00302 0.03906 0.03854 3.13215 D8 -0.04872 -0.00455 -0.00259 -0.00188 -0.00465 -0.05337 D9 2.33889 0.01658 0.00358 0.05594 0.05900 2.39789 D10 -1.82662 0.00717 0.00007 0.04550 0.04646 -1.78016 D11 0.32399 0.01217 -0.00102 0.06784 0.06850 0.39249 D12 -0.84799 0.00345 0.00441 -0.01765 -0.01458 -0.86257 D13 1.26969 -0.00597 0.00089 -0.02809 -0.02712 1.24257 D14 -2.86288 -0.00097 -0.00020 -0.00575 -0.00508 -2.86796 D15 -0.28165 -0.00280 -0.00485 0.02262 0.01927 -0.26238 D16 1.58472 0.00591 0.00335 0.00044 0.00337 1.58810 D17 -2.58457 -0.00498 0.00033 -0.02685 -0.02414 -2.60872 D18 -2.33913 -0.00450 -0.00800 0.03555 0.03216 -2.30696 D19 -0.47275 0.00421 0.00020 0.01337 0.01627 -0.45648 D20 1.64114 -0.00668 -0.00281 -0.01391 -0.01125 1.62989 D21 1.84649 -0.00037 -0.00566 0.03533 0.03097 1.87746 D22 -2.57032 0.00834 0.00254 0.01315 0.01508 -2.55525 D23 -0.45644 -0.00255 -0.00048 -0.01414 -0.01244 -0.46888 D24 3.12326 0.00607 0.00029 0.02494 0.03004 -3.12989 D25 0.06315 0.01368 -0.00364 0.09725 0.09731 0.16046 D26 -0.01911 -0.00192 0.00075 -0.01788 -0.01483 -0.03395 D27 -3.07922 0.00570 -0.00319 0.05443 0.05244 -3.02678 D28 0.11540 -0.01105 0.00693 -0.10433 -0.10065 0.01476 D29 -1.93346 0.00079 0.00321 -0.04464 -0.03246 -1.96592 D30 2.39483 -0.01207 0.00175 -0.07494 -0.06981 2.32502 D31 -2.94858 -0.00369 0.00318 -0.03492 -0.03567 -2.98425 D32 1.28574 0.00815 -0.00054 0.02477 0.03252 1.31825 D33 -0.66915 -0.00471 -0.00200 -0.00554 -0.00484 -0.67399 D34 -0.99226 -0.03290 -0.00439 -0.18560 -0.16114 -1.15341 D35 1.07630 -0.03546 -0.00039 -0.21324 -0.19282 0.88348 D36 3.13400 -0.02180 -0.00070 -0.15764 -0.13837 2.99563 D37 -0.24705 -0.04792 -0.00364 -0.24722 -0.22329 -0.47033 D38 1.62272 -0.03055 -0.00177 -0.19507 -0.17838 1.44434 D39 -2.58164 -0.03018 -0.00191 -0.21571 -0.20672 -2.78836 D40 0.04511 0.00610 -0.00176 0.04567 0.04563 0.09074 D41 -3.06036 0.00810 -0.00333 0.07460 0.06376 -2.99661 D42 3.04047 0.00802 0.00292 0.01665 0.03056 3.07103 D43 -0.06500 0.01002 0.00135 0.04558 0.04868 -0.01632 D44 1.61961 -0.03626 -0.00528 -0.13850 -0.16192 1.45769 D45 0.01568 -0.01231 0.00043 -0.07172 -0.07291 -0.05722 D46 -2.98213 0.00332 -0.00567 0.05050 0.03099 -2.95114 D47 -1.64914 -0.03358 -0.00127 -0.15943 -0.17016 -1.81929 D48 3.03013 -0.00963 0.00444 -0.09265 -0.08115 2.94898 D49 0.03232 0.00600 -0.00166 0.02957 0.02275 0.05506 D50 0.09579 -0.00392 -0.00277 -0.00272 -0.00861 0.08719 D51 3.03686 0.00063 0.00411 -0.01583 -0.00815 3.02871 D52 -3.01422 -0.00212 -0.00414 0.02215 0.00600 -3.00822 D53 -0.07316 0.00243 0.00274 0.00903 0.00646 -0.06670 D54 -1.26409 -0.01656 0.00160 -0.06626 -0.03401 -1.29810 D55 0.04302 0.01026 -0.00211 0.07217 0.06788 0.11090 D56 3.07348 -0.00472 0.00255 -0.02813 -0.02099 3.05249 D57 -0.08109 -0.00458 0.00288 -0.04589 -0.03958 -0.12067 D58 -3.06311 -0.00746 -0.00259 -0.03384 -0.03834 -3.10145 Item Value Threshold Converged? Maximum Force 0.069142 0.000450 NO RMS Force 0.018344 0.000300 NO Maximum Displacement 1.505983 0.001800 NO RMS Displacement 0.362756 0.001200 NO Predicted change in Energy=-1.022080D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232169 0.117440 -0.049594 2 1 0 0.345952 0.242920 1.037187 3 6 0 1.296463 0.033478 -0.898084 4 1 0 2.332426 0.070092 -0.517068 5 6 0 1.190856 -0.269023 -2.373442 6 1 0 1.915945 0.442513 -2.930641 7 1 0 1.470047 -1.347235 -2.522499 8 6 0 -1.075629 0.190751 -0.614320 9 1 0 -1.941493 0.249680 0.062581 10 6 0 -1.203393 0.237666 -1.972665 11 1 0 -2.221540 0.305900 -2.403729 12 6 0 -0.151082 0.036895 -2.984905 13 1 0 -0.136088 1.156854 -3.397117 14 1 0 -0.398158 -0.646218 -3.842584 15 6 0 -0.689507 2.372032 -1.829830 16 6 0 0.434958 2.051085 -1.062607 17 1 0 -1.741552 2.540208 -1.607877 18 6 0 -0.062912 2.711391 -3.260457 19 1 0 0.539432 1.807767 -0.011359 20 6 0 1.694202 2.142524 -1.906935 21 8 0 1.370595 2.634925 -3.185527 22 8 0 -0.524360 3.219065 -4.286902 23 8 0 2.890123 2.053938 -1.653017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099902 0.000000 3 C 1.363710 2.166243 0.000000 4 H 2.152174 2.528172 1.104416 0.000000 5 C 2.543365 3.550822 1.509749 2.205517 0.000000 6 H 3.352791 4.271811 2.163876 2.477396 1.158666 7 H 3.129357 4.057529 2.138978 2.602742 1.123702 8 C 1.426403 2.179699 2.394175 3.411577 2.905660 9 H 2.180568 2.486424 3.384372 4.316784 4.001859 10 C 2.402810 3.385219 2.728680 3.827383 2.479877 11 H 3.405606 4.293702 3.836342 4.934947 3.460621 12 C 2.961321 4.057919 2.539728 3.501305 1.506078 13 H 3.524473 4.553097 3.091818 3.945795 2.200413 14 H 3.920110 5.015618 3.464651 4.362138 2.196729 15 C 3.016938 3.718209 3.206409 4.019248 3.287317 16 C 2.192328 2.772457 2.199999 2.796843 2.769941 17 H 3.491937 4.078182 4.002128 4.887600 4.132419 18 C 4.138272 4.972953 3.820985 4.498922 3.352850 19 H 1.718451 1.893576 2.123081 2.547564 3.211985 20 C 3.112590 3.754214 2.371508 2.575661 2.507298 21 O 4.179452 4.960130 3.464883 3.824155 3.020712 22 O 5.305393 6.161234 4.994742 5.682333 4.332442 23 O 3.658649 4.121867 2.681779 2.353094 2.966929 6 7 8 9 10 6 H 0.000000 7 H 1.889074 0.000000 8 C 3.791865 3.533697 0.000000 9 H 4.886347 4.568521 1.100630 0.000000 10 C 3.269549 3.156187 1.365147 2.164985 0.000000 11 H 4.173137 4.046576 2.127993 2.482795 1.107742 12 C 2.107148 2.181214 2.549144 3.540907 1.473872 13 H 2.222323 3.100820 3.091934 4.006490 2.003276 14 H 2.715151 2.392539 3.403112 4.293580 2.219516 15 C 3.423917 4.356193 2.526765 3.106938 2.200001 16 C 2.875826 3.840739 2.437966 3.187260 2.607852 17 H 4.418972 5.124755 2.636390 2.841993 2.392568 18 C 3.028607 4.400794 3.792264 4.542210 3.013042 19 H 3.504413 4.138346 2.363625 2.930544 3.057675 20 C 1.996792 3.550715 3.626601 4.547541 3.468266 21 O 2.273553 4.038204 4.309189 5.216275 3.720659 22 O 3.937483 5.286007 4.791914 5.453761 3.834778 23 O 2.275530 3.786897 4.503060 5.435360 4.489755 11 12 13 14 15 11 H 0.000000 12 C 2.167239 0.000000 13 H 2.461718 1.193504 0.000000 14 H 2.510289 1.123967 1.875684 0.000000 15 C 2.635410 2.660257 2.058961 3.639491 0.000000 16 C 3.449820 2.845283 2.564309 3.962045 1.398593 17 H 2.419896 3.269920 2.773547 4.117272 1.088276 18 C 3.343657 2.690099 1.562247 3.424149 1.598274 19 H 3.949937 3.529132 3.513314 4.645363 2.266169 20 C 4.353507 3.000128 2.557763 3.987705 2.395974 21 O 4.351896 3.017534 2.121216 3.784985 2.480131 22 O 3.861773 3.458431 2.279295 3.892783 2.604216 23 O 5.454200 3.884755 3.606189 4.785169 3.598083 16 17 18 19 20 16 C 0.000000 17 H 2.296466 0.000000 18 C 2.348282 2.361812 0.000000 19 H 1.084085 2.878928 3.425784 0.000000 20 C 1.518864 3.471599 2.289779 2.244719 0.000000 21 O 2.392295 3.490475 1.437500 3.383839 1.407828 22 O 3.560975 3.019864 1.234607 4.626411 3.427127 23 O 2.525159 4.657351 3.425862 2.877741 1.225785 21 22 23 21 O 0.000000 22 O 2.268281 0.000000 23 O 2.234971 4.466941 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.256166 0.100434 -0.593269 2 1 0 -2.902300 0.457574 -1.408589 3 6 0 -1.662793 0.942217 0.300607 4 1 0 -1.826637 2.033251 0.250280 5 6 0 -0.878106 0.490119 1.508588 6 1 0 0.069156 1.153469 1.580483 7 1 0 -1.538537 0.609376 2.409873 8 6 0 -1.905284 -1.281544 -0.552717 9 1 0 -2.385647 -1.970293 -1.264239 10 6 0 -0.948998 -1.691271 0.331177 11 1 0 -0.673624 -2.764089 0.349185 12 6 0 -0.328892 -0.909165 1.415647 13 1 0 0.766588 -0.858511 0.944679 14 1 0 -0.253150 -1.408525 2.419741 15 6 0 0.535538 -0.924905 -1.100199 16 6 0 -0.146183 0.295024 -1.155770 17 1 0 0.433477 -1.879648 -1.612444 18 6 0 1.804901 -0.585561 -0.190231 19 1 0 -1.035963 0.594556 -1.697815 20 6 0 0.584812 1.346372 -0.338909 21 8 0 1.796021 0.813151 0.141329 22 8 0 2.844947 -1.196844 0.072243 23 8 0 0.428241 2.551508 -0.178659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2761356 0.9511854 0.7338040 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.1268973926 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.726965671842E-01 A.U. after 21 cycles Convg = 0.3417D-08 -V/T = 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001016790 -0.054175216 0.008762219 2 1 0.001409270 -0.006478130 0.003707426 3 6 0.012016017 -0.061037274 -0.009082704 4 1 -0.000106517 -0.001632113 0.000813123 5 6 0.008824670 0.002089942 0.004170257 6 1 -0.000250138 -0.030009916 0.001101945 7 1 0.001769150 0.003960787 -0.001810833 8 6 -0.021214207 -0.034164412 -0.007235604 9 1 0.000237353 0.000765714 -0.002409802 10 6 -0.041129335 -0.041945761 0.007103154 11 1 -0.000167062 0.000722576 0.000567441 12 6 -0.001224314 0.017185621 -0.000672307 13 1 0.004364282 -0.060617727 -0.020874127 14 1 -0.001982254 0.002094283 0.009019512 15 6 0.075962269 0.033826040 -0.020257573 16 6 -0.005415690 0.096244611 -0.054229655 17 1 0.005528736 0.003751956 -0.000567729 18 6 -0.012895541 0.044011231 0.022138402 19 1 -0.000183960 0.047145976 0.015126978 20 6 -0.007135600 0.052678852 0.011214470 21 8 -0.027160967 -0.002143205 0.007193623 22 8 0.012188804 -0.016384348 0.027447246 23 8 -0.002418176 0.004110509 -0.001225462 ------------------------------------------------------------------- Cartesian Forces: Max 0.096244611 RMS 0.026191311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.139286435 RMS 0.034099450 Search for a local minimum. Step number 4 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.80D-03 DEPred=-1.02D-01 R= 9.59D-02 Trust test= 9.59D-02 RLast= 7.72D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.01018 0.01221 0.01403 0.01483 Eigenvalues --- 0.01629 0.01761 0.01954 0.02095 0.02110 Eigenvalues --- 0.02402 0.02669 0.03061 0.03627 0.04278 Eigenvalues --- 0.04434 0.05809 0.06761 0.07446 0.08483 Eigenvalues --- 0.09488 0.11049 0.11913 0.12367 0.15428 Eigenvalues --- 0.15646 0.15846 0.15871 0.15923 0.15982 Eigenvalues --- 0.16722 0.17529 0.20078 0.21167 0.21759 Eigenvalues --- 0.23002 0.24556 0.26566 0.29792 0.30042 Eigenvalues --- 0.30430 0.30950 0.30984 0.31231 0.32834 Eigenvalues --- 0.33645 0.33649 0.33710 0.33712 0.34500 Eigenvalues --- 0.34655 0.34768 0.36725 0.40314 0.42071 Eigenvalues --- 0.47476 0.52831 0.55199 0.85592 0.93978 Eigenvalues --- 0.977041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.08766920D-01 EMin= 3.10022772D-03 Quartic linear search produced a step of -0.43070. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.15149339 RMS(Int)= 0.01505797 Iteration 2 RMS(Cart)= 0.03614318 RMS(Int)= 0.00196870 Iteration 3 RMS(Cart)= 0.00071629 RMS(Int)= 0.00186316 Iteration 4 RMS(Cart)= 0.00000407 RMS(Int)= 0.00186316 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00186316 Iteration 1 RMS(Cart)= 0.00080882 RMS(Int)= 0.00014714 Iteration 2 RMS(Cart)= 0.00011795 RMS(Int)= 0.00015593 Iteration 3 RMS(Cart)= 0.00001894 RMS(Int)= 0.00015871 Iteration 4 RMS(Cart)= 0.00000369 RMS(Int)= 0.00015921 Iteration 5 RMS(Cart)= 0.00000089 RMS(Int)= 0.00015930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07851 0.00307 0.00082 -0.00056 0.00025 2.07877 R2 2.57704 0.00422 -0.00480 0.00324 -0.00158 2.57545 R3 2.69551 -0.00742 0.00091 0.00854 0.00966 2.70517 R4 2.08704 0.00013 -0.00150 0.00174 0.00024 2.08729 R5 2.85301 -0.00209 -0.00326 -0.01113 -0.01728 2.83573 R6 4.15739 0.12265 0.00000 0.00000 0.00000 4.15740 R7 4.01204 -0.00651 -0.07735 0.05537 -0.02823 3.98381 R8 2.18956 -0.01337 0.00027 -0.02372 -0.02303 2.16654 R9 2.12349 -0.00312 0.00283 -0.00766 -0.00484 2.11865 R10 2.84607 -0.01157 -0.01371 0.03303 0.01848 2.86456 R11 3.77339 0.02777 -0.07862 0.07751 -0.00010 3.77329 R12 2.07989 -0.00163 -0.00027 -0.00060 -0.00086 2.07903 R13 2.57975 -0.01702 -0.00752 0.00403 -0.00320 2.57655 R14 2.09333 -0.00002 -0.00361 0.00535 0.00174 2.09507 R15 2.78521 0.03148 -0.01883 0.05887 0.03946 2.82467 R16 4.15740 0.13929 0.00000 0.00000 0.00000 4.15740 R17 2.25540 -0.04977 -0.03037 -0.01269 -0.04539 2.21001 R18 2.12399 -0.00772 0.00293 -0.01191 -0.00899 2.11500 R19 2.95222 -0.00039 -0.13281 0.11208 -0.02245 2.92977 R20 2.64296 0.01137 0.01266 -0.06147 -0.04837 2.59459 R21 2.05654 -0.00488 0.00615 -0.01696 -0.01081 2.04573 R22 3.02030 -0.03621 0.01191 -0.09205 -0.07861 2.94169 R23 2.04862 0.00526 0.00274 0.00161 0.00542 2.05404 R24 2.87024 -0.03439 0.01732 -0.06725 -0.04895 2.82129 R25 2.71648 -0.01830 0.01802 -0.06649 -0.04888 2.66760 R26 2.33307 -0.03411 0.00727 -0.03719 -0.02992 2.30315 R27 2.66041 -0.04108 0.01042 -0.03868 -0.02737 2.63304 R28 2.31640 -0.00291 0.00614 -0.02207 -0.01593 2.30047 A1 2.14249 0.00062 0.00225 -0.00866 -0.00634 2.13615 A2 2.07164 0.00267 -0.00227 0.00204 -0.00024 2.07140 A3 2.06278 -0.00437 0.00089 0.00407 0.00490 2.06768 A4 2.11224 -0.01079 0.00070 -0.00676 -0.00597 2.10627 A5 2.17216 0.01943 -0.00205 0.00843 0.00661 2.17876 A6 1.99258 -0.01036 0.00363 -0.00971 -0.00618 1.98640 A7 1.87877 0.01041 0.00375 0.00230 0.00568 1.88444 A8 1.88021 -0.00633 0.00053 -0.00830 -0.00799 1.87223 A9 2.00245 -0.01736 0.00068 -0.01120 -0.00977 1.99268 A10 1.94977 -0.00283 0.00249 -0.01953 -0.01675 1.93301 A11 1.81070 0.00650 0.00098 0.02015 0.02139 1.83209 A12 1.94166 0.01008 -0.00797 0.01592 0.00725 1.94891 A13 2.07207 0.00746 -0.00406 0.01004 0.00598 2.07805 A14 2.07317 -0.01133 0.00349 -0.00973 -0.00579 2.06738 A15 2.13706 0.00400 0.00095 -0.00134 -0.00047 2.13659 A16 2.06614 -0.00970 0.00622 -0.00783 -0.00171 2.06443 A17 2.22921 0.01139 -0.00502 -0.00481 -0.01043 2.21878 A18 1.97944 -0.00455 0.00133 0.00383 0.00556 1.98500 A19 1.96600 -0.00048 0.00907 -0.00609 0.00350 1.96950 A20 1.89614 0.04714 0.02863 -0.00028 0.03193 1.92807 A21 1.96300 0.01691 -0.00448 0.01571 0.00942 1.97242 A22 1.68942 -0.01259 -0.01149 0.00807 -0.00569 1.68373 A23 2.03747 -0.01729 -0.01588 0.00206 -0.01211 2.02536 A24 1.88549 -0.03427 -0.00388 -0.02297 -0.02781 1.85768 A25 2.70012 0.07319 0.05575 -0.05805 0.00655 2.70667 A26 2.34733 -0.00235 -0.00902 -0.00414 -0.01499 2.33235 A27 1.79728 -0.00801 -0.00024 0.02311 0.02294 1.82021 A28 2.12791 0.00418 0.00995 -0.03031 -0.02182 2.10609 A29 2.29287 -0.01617 -0.01182 -0.00742 -0.02088 2.27199 A30 1.92603 0.01272 0.00980 -0.02575 -0.01629 1.90974 A31 2.06312 0.00205 0.00230 0.03012 0.03262 2.09574 A32 1.41887 -0.04802 -0.05819 0.00249 -0.05200 1.36687 A33 1.56913 0.08745 0.05214 0.02007 0.07325 1.64239 A34 1.89541 -0.02882 -0.01910 0.00314 -0.02114 1.87426 A35 1.91028 -0.01301 -0.00856 0.00422 -0.00396 1.90632 A36 2.32535 0.04977 0.01861 -0.00462 0.01381 2.33917 A37 2.02409 -0.03548 -0.00322 -0.00487 -0.00661 2.01748 A38 1.91277 -0.02135 -0.01591 0.01730 0.00151 1.91428 A39 2.33141 0.01369 0.00829 -0.00694 0.00122 2.33264 A40 2.02380 0.00626 0.00758 -0.01068 -0.00353 2.02027 A41 1.87043 0.03189 0.01638 -0.01606 -0.00041 1.87002 D1 0.02044 0.00299 -0.01030 0.02334 0.01253 0.03298 D2 3.03545 -0.01524 0.02352 -0.05903 -0.03544 3.00002 D3 3.04030 -0.00732 -0.00116 -0.00117 -0.00280 3.03750 D4 -0.22788 -0.02555 0.03266 -0.08355 -0.05077 -0.27865 D5 -0.12613 -0.00201 -0.00758 0.01202 0.00380 -0.12233 D6 2.97153 0.00148 0.01102 -0.01400 -0.00280 2.96874 D7 3.13215 0.00799 -0.01660 0.03629 0.01902 -3.13201 D8 -0.05337 0.01148 0.00200 0.01027 0.01242 -0.04095 D9 2.39789 0.01710 -0.02541 0.08180 0.05574 2.45363 D10 -1.78016 0.01602 -0.02001 0.05522 0.03458 -1.74558 D11 0.39249 0.01204 -0.02950 0.06168 0.03110 0.42359 D12 -0.86257 -0.00022 0.00628 0.00454 0.01061 -0.85196 D13 1.24257 -0.00131 0.01168 -0.02204 -0.01055 1.23202 D14 -2.86796 -0.00529 0.00219 -0.01558 -0.01403 -2.88199 D15 -0.26238 0.01304 -0.00830 0.02540 0.01820 -0.24418 D16 1.58810 0.02297 -0.00145 0.03192 0.03044 1.61853 D17 -2.60872 0.02214 0.01040 0.01285 0.02316 -2.58556 D18 -2.30696 0.00509 -0.01385 0.01538 0.00259 -2.30437 D19 -0.45648 0.01503 -0.00701 0.02190 0.01483 -0.44166 D20 1.62989 0.01419 0.00484 0.00283 0.00755 1.63744 D21 1.87746 -0.00053 -0.01334 0.01851 0.00592 1.88338 D22 -2.55525 0.00940 -0.00649 0.02503 0.01816 -2.53709 D23 -0.46888 0.00856 0.00536 0.00596 0.01088 -0.45800 D24 -3.12989 -0.01446 -0.01294 0.00374 -0.01083 -3.14071 D25 0.16046 0.01126 -0.04191 0.08110 0.03805 0.19851 D26 -0.03395 -0.01076 0.00639 -0.02301 -0.01750 -0.05144 D27 -3.02678 0.01495 -0.02258 0.05435 0.03137 -2.99540 D28 0.01476 -0.02154 0.04335 -0.09612 -0.05289 -0.03813 D29 -1.96592 -0.06815 0.01398 -0.09800 -0.08717 -2.05309 D30 2.32502 -0.01410 0.03007 -0.07664 -0.04731 2.27771 D31 -2.98425 0.00357 0.01536 -0.02117 -0.00545 -2.98970 D32 1.31825 -0.04305 -0.01400 -0.02306 -0.03973 1.27852 D33 -0.67399 0.01101 0.00208 -0.00169 0.00013 -0.67386 D34 -1.15341 0.07154 0.06940 -0.00674 0.05738 -1.09602 D35 0.88348 0.07979 0.08305 -0.00998 0.06860 0.95208 D36 2.99563 0.04355 0.05960 -0.01175 0.04414 3.03977 D37 -0.47033 0.11456 0.09617 0.03508 0.12549 -0.34484 D38 1.44434 0.08982 0.07683 0.03594 0.10974 1.55408 D39 -2.78836 0.07998 0.08904 0.03887 0.12647 -2.66189 D40 0.09074 0.00069 -0.01965 0.00975 -0.01009 0.08065 D41 -2.99661 0.03277 -0.02746 0.07936 0.05285 -2.94376 D42 3.07103 -0.04541 -0.01316 -0.07755 -0.09383 2.97720 D43 -0.01632 -0.01333 -0.02097 -0.00794 -0.03089 -0.04720 D44 1.45769 0.10213 0.06974 0.04136 0.11458 1.57227 D45 -0.05722 0.02331 0.03140 0.01963 0.05345 -0.00377 D46 -2.95114 0.02405 -0.01335 0.04740 0.03747 -2.91368 D47 -1.81929 0.06287 0.07329 -0.02971 0.04439 -1.77490 D48 2.94898 -0.01596 0.03495 -0.05144 -0.01674 2.93224 D49 0.05506 -0.01522 -0.00980 -0.02367 -0.03272 0.02234 D50 0.08719 -0.00041 0.00371 -0.00634 -0.00097 0.08622 D51 3.02871 -0.00982 0.00351 -0.00892 -0.00650 3.02221 D52 -3.00822 0.02761 -0.00259 0.05396 0.05626 -2.95196 D53 -0.06670 0.01820 -0.00278 0.05138 0.05074 -0.01596 D54 -1.29810 -0.00242 0.01465 -0.03515 -0.02548 -1.32358 D55 0.11090 -0.02134 -0.02924 -0.02557 -0.05486 0.05604 D56 3.05249 -0.00894 0.00904 -0.04823 -0.03896 3.01352 D57 -0.12067 0.01394 0.01705 0.01924 0.03536 -0.08531 D58 -3.10145 0.01984 0.01651 0.02154 0.03930 -3.06215 Item Value Threshold Converged? Maximum Force 0.110108 0.000450 NO RMS Force 0.029361 0.000300 NO Maximum Displacement 0.701450 0.001800 NO RMS Displacement 0.182013 0.001200 NO Predicted change in Energy=-8.107916D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057075 -0.002393 -0.013250 2 1 0 0.113885 0.055107 1.083812 3 6 0 1.168198 -0.011687 -0.802388 4 1 0 2.177697 0.007863 -0.354561 5 6 0 1.166549 -0.261246 -2.282093 6 1 0 1.928055 0.449187 -2.761480 7 1 0 1.466286 -1.330017 -2.439726 8 6 0 -1.225073 0.102155 -0.641261 9 1 0 -2.128061 0.119748 -0.013022 10 6 0 -1.275239 0.236660 -1.997135 11 1 0 -2.269637 0.318244 -2.480504 12 6 0 -0.149354 0.057288 -2.963828 13 1 0 -0.145813 1.155012 -3.367179 14 1 0 -0.357371 -0.602673 -3.843495 15 6 0 -0.489535 2.281935 -1.798336 16 6 0 0.705438 2.111796 -1.143960 17 1 0 -1.516379 2.371155 -1.467349 18 6 0 -0.081362 2.698933 -3.241510 19 1 0 0.910623 1.954973 -0.088133 20 6 0 1.830705 2.330793 -2.100385 21 8 0 1.326597 2.748778 -3.330251 22 8 0 -0.685625 3.167149 -4.190745 23 8 0 3.039795 2.395890 -1.974613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100036 0.000000 3 C 1.362872 2.161894 0.000000 4 H 2.147938 2.516043 1.104545 0.000000 5 C 2.538815 3.540833 1.500603 2.193221 0.000000 6 H 3.355184 4.269987 2.151240 2.459745 1.146481 7 H 3.104231 4.020308 2.123141 2.577584 1.121143 8 C 1.431513 2.184238 2.401389 3.416128 2.923054 9 H 2.188547 2.496707 3.392005 4.320731 4.018494 10 C 2.401667 3.384503 2.731205 3.830556 2.508274 11 H 3.406426 4.295901 3.839745 4.939104 3.490351 12 C 2.958393 4.056192 2.532297 3.496553 1.515859 13 H 3.553813 4.592228 3.109014 3.973729 2.214835 14 H 3.899087 4.993307 3.453254 4.355684 2.208366 15 C 2.950163 3.691836 3.000116 3.790780 3.073174 16 C 2.483681 3.089154 2.200000 2.686490 2.671946 17 H 3.197482 3.811859 3.650626 4.524339 3.845965 18 C 4.211649 5.073101 3.854631 4.547492 3.352674 19 H 2.136687 2.370177 2.108140 2.338310 3.128990 20 C 3.598007 4.273796 2.758791 2.926485 2.681937 21 O 4.492563 5.311355 3.746379 4.134214 3.191316 22 O 5.296137 6.176162 5.002263 5.735505 4.339055 23 O 4.300619 4.836753 3.267019 3.011720 3.265573 6 7 8 9 10 6 H 0.000000 7 H 1.866098 0.000000 8 C 3.815492 3.539634 0.000000 9 H 4.910665 4.572750 1.100174 0.000000 10 C 3.300073 3.188467 1.363452 2.162794 0.000000 11 H 4.209123 4.083570 2.126176 2.479499 1.108661 12 C 2.123714 2.193078 2.559981 3.553371 1.494753 13 H 2.272881 3.103933 3.115115 4.031309 1.998998 14 H 2.738675 2.413571 3.391754 4.281327 2.226209 15 C 3.182979 4.157260 2.575126 3.247640 2.200000 16 C 2.622104 3.755526 2.831649 3.643624 2.857818 17 H 4.151249 4.851854 2.432209 2.749192 2.212440 18 C 3.054430 4.389819 3.848717 4.611324 3.006094 19 H 3.232544 4.077978 2.880986 3.550675 3.372666 20 C 1.996739 3.694521 4.053844 4.991757 3.747391 21 O 2.444048 4.177214 4.554811 5.463559 3.854541 22 O 4.032548 5.284060 4.720597 5.368487 3.707741 23 O 2.375874 4.071197 5.022762 5.977909 4.825173 11 12 13 14 15 11 H 0.000000 12 C 2.190274 0.000000 13 H 2.448878 1.169488 0.000000 14 H 2.522418 1.119211 1.833327 0.000000 15 C 2.736823 2.534393 1.961981 3.538517 0.000000 16 C 3.722130 2.874647 2.565691 3.973084 1.372995 17 H 2.410047 3.076067 2.639472 3.979073 1.082553 18 C 3.321951 2.657070 1.550368 3.367368 1.556677 19 H 4.303066 3.604772 3.536685 4.717214 2.234310 20 C 4.583411 3.136079 2.625615 4.053558 2.340328 21 O 4.422948 3.091410 2.170126 3.785683 2.421372 22 O 3.681071 3.385875 2.240169 3.799986 2.558453 23 O 5.723863 4.076552 3.691493 4.901514 3.535566 16 17 18 19 20 16 C 0.000000 17 H 2.260160 0.000000 18 C 2.315923 2.305289 0.000000 19 H 1.086952 2.822373 3.388406 0.000000 20 C 1.492962 3.406661 2.256921 2.244315 0.000000 21 O 2.360393 3.419871 1.411633 3.363702 1.393344 22 O 3.511656 2.956458 1.218773 4.566050 3.376539 23 O 2.493976 4.584392 3.382083 2.878643 1.217355 21 22 23 21 O 0.000000 22 O 2.228121 0.000000 23 O 2.212992 4.402821 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353014 0.541144 -0.600834 2 1 0 -2.953504 1.021455 -1.387467 3 6 0 -1.550457 1.251343 0.241151 4 1 0 -1.501479 2.352965 0.177518 5 6 0 -0.845188 0.681593 1.436890 6 1 0 0.198133 1.153857 1.490456 7 1 0 -1.450712 0.952351 2.340766 8 6 0 -2.283868 -0.888264 -0.565606 9 1 0 -2.920795 -1.471111 -1.247511 10 6 0 -1.383606 -1.474564 0.273908 11 1 0 -1.331834 -2.581747 0.298323 12 6 0 -0.595580 -0.811450 1.357227 13 1 0 0.460248 -1.025911 0.902325 14 1 0 -0.617113 -1.312632 2.357720 15 6 0 0.246382 -0.785418 -1.033081 16 6 0 0.086600 0.577870 -1.065171 17 1 0 -0.195988 -1.602666 -1.588361 18 6 0 1.546171 -1.000544 -0.203916 19 1 0 -0.602946 1.189716 -1.641050 20 6 0 1.162959 1.222988 -0.256340 21 8 0 2.060414 0.254268 0.188142 22 8 0 2.281762 -1.953586 -0.014114 23 8 0 1.499522 2.378760 -0.075040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2700815 0.9047397 0.6825236 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.7356207878 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.170439728795E-01 A.U. after 16 cycles Convg = 0.7727D-08 -V/T = 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007327615 -0.016355319 -0.002372167 2 1 0.001036811 -0.002074819 -0.000356371 3 6 0.008153493 -0.034194049 -0.004094263 4 1 -0.000222554 -0.000609073 0.000192005 5 6 -0.001449609 0.005809256 0.001943505 6 1 0.000486498 -0.023116711 0.000154555 7 1 0.000585193 0.001473924 -0.003122974 8 6 0.005834593 -0.016538956 -0.002534660 9 1 0.000560613 0.001636773 -0.001546312 10 6 -0.024356907 -0.042034838 -0.006061356 11 1 0.002067480 0.002791841 -0.000012870 12 6 -0.008012500 0.006352285 0.009727992 13 1 0.009923738 -0.055747282 -0.025104463 14 1 -0.002133468 -0.002610260 0.007781902 15 6 0.028399673 0.050557139 -0.015521033 16 6 -0.003306147 0.031036401 -0.003559695 17 1 -0.002161044 0.011405311 0.002792258 18 6 -0.009808539 0.035404920 0.027034562 19 1 0.001733570 0.023280638 0.007232249 20 6 -0.000451536 0.028335520 0.017498399 21 8 -0.007419510 -0.001156832 -0.007699745 22 8 -0.005760146 0.000346698 -0.004597225 23 8 0.013627910 -0.003992566 0.002225705 ------------------------------------------------------------------- Cartesian Forces: Max 0.055747282 RMS 0.016108572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.069254659 RMS 0.009626087 Search for a local minimum. Step number 5 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.57D-02 DEPred=-8.11D-02 R= 6.86D-01 SS= 1.41D+00 RLast= 4.09D-01 DXNew= 4.2426D-01 1.2284D+00 Trust test= 6.86D-01 RLast= 4.09D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.01025 0.01223 0.01448 0.01493 Eigenvalues --- 0.01646 0.01824 0.01991 0.02098 0.02119 Eigenvalues --- 0.02407 0.02739 0.03122 0.03559 0.04325 Eigenvalues --- 0.04540 0.05762 0.06465 0.07474 0.08663 Eigenvalues --- 0.09482 0.10982 0.12403 0.13111 0.15188 Eigenvalues --- 0.15743 0.15777 0.15874 0.15906 0.15998 Eigenvalues --- 0.16802 0.17408 0.20064 0.21074 0.21699 Eigenvalues --- 0.23490 0.24532 0.27478 0.29519 0.30115 Eigenvalues --- 0.30511 0.30955 0.31223 0.31858 0.32834 Eigenvalues --- 0.33640 0.33649 0.33707 0.33712 0.34254 Eigenvalues --- 0.34640 0.34790 0.37164 0.40038 0.42176 Eigenvalues --- 0.50365 0.52779 0.55217 0.85916 0.96702 Eigenvalues --- 0.996811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.94879060D-02 EMin= 3.08644961D-03 Quartic linear search produced a step of 0.26866. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.06863158 RMS(Int)= 0.00529804 Iteration 2 RMS(Cart)= 0.00657211 RMS(Int)= 0.00184374 Iteration 3 RMS(Cart)= 0.00004265 RMS(Int)= 0.00184346 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00184346 Iteration 1 RMS(Cart)= 0.00036552 RMS(Int)= 0.00006668 Iteration 2 RMS(Cart)= 0.00005184 RMS(Int)= 0.00007060 Iteration 3 RMS(Cart)= 0.00000804 RMS(Int)= 0.00007180 Iteration 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.00007200 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00007204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07877 -0.00041 0.00007 -0.00396 -0.00389 2.07488 R2 2.57545 -0.00137 -0.00043 -0.00055 -0.00040 2.57505 R3 2.70517 -0.00738 0.00259 -0.01182 -0.00903 2.69614 R4 2.08729 -0.00014 0.00007 0.00101 0.00108 2.08836 R5 2.83573 -0.00087 -0.00464 -0.01641 -0.02013 2.81560 R6 4.15740 0.03361 0.00000 0.00000 0.00000 4.15740 R7 3.98381 0.02445 -0.00759 0.21684 0.21091 4.19472 R8 2.16654 -0.00700 -0.00619 -0.02682 -0.03217 2.13437 R9 2.11865 -0.00081 -0.00130 -0.00589 -0.00719 2.11146 R10 2.86456 -0.00139 0.00497 0.02009 0.02503 2.88959 R11 3.77329 0.01711 -0.00003 0.14135 0.14365 3.91694 R12 2.07903 -0.00132 -0.00023 -0.00318 -0.00342 2.07561 R13 2.57655 -0.00452 -0.00086 0.00543 0.00419 2.58074 R14 2.09507 -0.00164 0.00047 -0.00074 -0.00028 2.09479 R15 2.82467 -0.00394 0.01060 0.00264 0.01302 2.83769 R16 4.15740 0.06925 0.00000 0.00000 0.00000 4.15740 R17 2.21001 -0.01018 -0.01219 -0.01310 -0.02539 2.18462 R18 2.11500 -0.00418 -0.00241 -0.01623 -0.01865 2.09635 R19 2.92977 0.04019 -0.00603 0.23146 0.22455 3.15432 R20 2.59459 0.01364 -0.01300 -0.00584 -0.01759 2.57699 R21 2.04573 0.00384 -0.00291 0.00327 0.00036 2.04609 R22 2.94169 -0.01302 -0.02112 -0.06327 -0.08498 2.85671 R23 2.05404 -0.00020 0.00146 -0.00128 -0.00026 2.05379 R24 2.82129 -0.00254 -0.01315 -0.01901 -0.03169 2.78960 R25 2.66760 0.00397 -0.01313 -0.01952 -0.03371 2.63389 R26 2.30315 0.00657 -0.00804 0.00056 -0.00747 2.29567 R27 2.63304 0.00804 -0.00735 0.02328 0.01457 2.64761 R28 2.30047 0.01355 -0.00428 0.00649 0.00221 2.30268 A1 2.13615 -0.00131 -0.00170 -0.01227 -0.01325 2.12290 A2 2.07140 0.00085 -0.00007 0.00631 0.00678 2.07818 A3 2.06768 0.00011 0.00132 0.00026 -0.00098 2.06670 A4 2.10627 0.00078 -0.00161 0.00707 0.00294 2.10921 A5 2.17876 -0.00299 0.00178 -0.03274 -0.03685 2.14191 A6 1.98640 0.00126 -0.00166 0.00557 0.00130 1.98770 A7 1.88444 0.00088 0.00153 0.00384 0.00510 1.88954 A8 1.87223 -0.00148 -0.00215 -0.01043 -0.01263 1.85959 A9 1.99268 -0.00037 -0.00263 0.00787 0.00285 1.99553 A10 1.93301 -0.00205 -0.00450 -0.04322 -0.04727 1.88575 A11 1.83209 0.00262 0.00575 0.04844 0.05420 1.88629 A12 1.94891 0.00039 0.00195 -0.00781 -0.00505 1.94386 A13 2.07805 -0.00034 0.00161 0.00148 0.00407 2.08213 A14 2.06738 0.00271 -0.00156 0.01153 0.00632 2.07370 A15 2.13659 -0.00243 -0.00013 -0.01559 -0.01464 2.12195 A16 2.06443 0.00083 -0.00046 0.00555 0.00398 2.06841 A17 2.21878 -0.00200 -0.00280 -0.03050 -0.03887 2.17990 A18 1.98500 0.00012 0.00149 0.00551 0.00529 1.99028 A19 1.96950 0.00042 0.00094 -0.00150 -0.00412 1.96539 A20 1.92807 0.00403 0.00858 -0.00850 -0.00262 1.92545 A21 1.97242 0.00397 0.00253 -0.00595 -0.00084 1.97158 A22 1.68373 0.00140 -0.00153 0.02597 0.02818 1.71191 A23 2.02536 -0.00524 -0.00325 -0.00140 -0.00457 2.02079 A24 1.85768 -0.00487 -0.00747 -0.00500 -0.01288 1.84481 A25 2.70667 -0.00421 0.00176 -0.14789 -0.14814 2.55853 A26 2.33235 -0.00143 -0.00403 -0.01351 -0.02263 2.30971 A27 1.82021 0.00219 0.00616 0.02693 0.03112 1.85133 A28 2.10609 -0.00185 -0.00586 -0.04209 -0.05250 2.05358 A29 2.27199 0.00390 -0.00561 0.02603 0.01668 2.28867 A30 1.90974 0.00232 -0.00438 -0.02391 -0.02814 1.88160 A31 2.09574 -0.00646 0.00876 -0.01297 -0.00797 2.08777 A32 1.36687 0.00359 -0.01397 0.06676 0.05353 1.42040 A33 1.64239 0.00371 0.01968 -0.07650 -0.06146 1.58093 A34 1.87426 -0.00524 -0.00568 -0.01352 -0.01605 1.85821 A35 1.90632 -0.00277 -0.00106 0.00774 0.00666 1.91299 A36 2.33917 0.00459 0.00371 -0.04025 -0.03606 2.30311 A37 2.01748 -0.00207 -0.00178 0.03441 0.03238 2.04986 A38 1.91428 -0.00903 0.00041 0.00819 0.00714 1.92142 A39 2.33264 0.00283 0.00033 -0.00559 -0.00676 2.32588 A40 2.02027 0.00681 -0.00095 0.01416 0.01194 2.03221 A41 1.87002 0.00748 -0.00011 -0.01307 -0.01517 1.85484 D1 0.03298 0.00192 0.00337 0.04669 0.04975 0.08273 D2 3.00002 -0.00501 -0.00952 -0.10067 -0.11068 2.88934 D3 3.03750 -0.00103 -0.00075 -0.00163 -0.00266 3.03483 D4 -0.27865 -0.00796 -0.01364 -0.14899 -0.16309 -0.44174 D5 -0.12233 0.00101 0.00102 0.03429 0.03543 -0.08690 D6 2.96874 -0.00052 -0.00075 -0.02204 -0.02381 2.94492 D7 -3.13201 0.00403 0.00511 0.08226 0.08806 -3.04396 D8 -0.04095 0.00249 0.00334 0.02593 0.02882 -0.01213 D9 2.45363 0.00851 0.01498 0.17299 0.18723 2.64086 D10 -1.74558 0.00575 0.00929 0.11828 0.12779 -1.61779 D11 0.42359 0.00489 0.00836 0.10569 0.11378 0.53737 D12 -0.85196 0.00199 0.00285 0.03500 0.03741 -0.81455 D13 1.23202 -0.00076 -0.00283 -0.01971 -0.02203 1.20999 D14 -2.88199 -0.00163 -0.00377 -0.03230 -0.03604 -2.91803 D15 -0.24418 0.00234 0.00489 0.04515 0.05080 -0.19339 D16 1.61853 0.00646 0.00818 0.07090 0.08110 1.69963 D17 -2.58556 0.00569 0.00622 0.05468 0.06242 -2.52314 D18 -2.30437 -0.00024 0.00070 0.00465 0.00569 -2.29868 D19 -0.44166 0.00388 0.00398 0.03040 0.03599 -0.40566 D20 1.63744 0.00311 0.00203 0.01418 0.01731 1.65475 D21 1.88338 0.00040 0.00159 0.03114 0.03233 1.91571 D22 -2.53709 0.00453 0.00488 0.05688 0.06263 -2.47446 D23 -0.45800 0.00375 0.00292 0.04067 0.04395 -0.41404 D24 -3.14071 -0.00080 -0.00291 0.01702 0.01532 -3.12539 D25 0.19851 0.00604 0.01022 0.14302 0.15370 0.35221 D26 -0.05144 -0.00232 -0.00470 -0.04075 -0.04473 -0.09618 D27 -2.99540 0.00452 0.00843 0.08525 0.09364 -2.90177 D28 -0.03813 -0.00798 -0.01421 -0.17443 -0.18807 -0.22620 D29 -2.05309 -0.01341 -0.02342 -0.17783 -0.19851 -2.25160 D30 2.27771 -0.00690 -0.01271 -0.18646 -0.19825 2.07947 D31 -2.98970 -0.00149 -0.00146 -0.05351 -0.05528 -3.04498 D32 1.27852 -0.00692 -0.01067 -0.05692 -0.06572 1.21280 D33 -0.67386 -0.00041 0.00003 -0.06554 -0.06545 -0.73931 D34 -1.09602 0.01018 0.01542 -0.09450 -0.07379 -1.16981 D35 0.95208 0.01261 0.01843 -0.08646 -0.06558 0.88650 D36 3.03977 0.00604 0.01186 -0.07898 -0.06316 2.97661 D37 -0.34484 0.01688 0.03371 0.03425 0.07111 -0.27374 D38 1.55408 0.01335 0.02948 0.05735 0.08763 1.64171 D39 -2.66189 0.01127 0.03398 0.06082 0.09607 -2.56582 D40 0.08065 0.00379 -0.00271 0.02309 0.02032 0.10097 D41 -2.94376 0.00669 0.01420 0.13545 0.14978 -2.79398 D42 2.97720 -0.00166 -0.02521 -0.12210 -0.14716 2.83004 D43 -0.04720 0.00123 -0.00830 -0.00974 -0.01771 -0.06491 D44 1.57227 0.00543 0.03078 -0.00540 0.02215 1.59442 D45 -0.00377 -0.00039 0.01436 0.05550 0.07051 0.06674 D46 -2.91368 0.00158 0.01007 0.03841 0.04767 -2.86600 D47 -1.77490 0.00082 0.01193 -0.12395 -0.11346 -1.88836 D48 2.93224 -0.00500 -0.00450 -0.06306 -0.06509 2.86715 D49 0.02234 -0.00303 -0.00879 -0.08015 -0.08793 -0.06560 D50 0.08622 -0.00255 -0.00026 -0.04033 -0.04097 0.04525 D51 3.02221 0.00177 -0.00175 0.06832 0.06664 3.08885 D52 -2.95196 -0.00072 0.01512 0.05567 0.06876 -2.88320 D53 -0.01596 0.00360 0.01363 0.16432 0.17636 0.16040 D54 -1.32358 -0.00583 -0.00684 -0.12513 -0.12925 -1.45283 D55 0.05604 -0.00077 -0.01474 -0.08049 -0.09416 -0.03812 D56 3.01352 -0.00132 -0.01047 -0.07731 -0.08468 2.92885 D57 -0.08531 0.00188 0.00950 0.07425 0.08331 -0.00200 D58 -3.06215 -0.00147 0.01056 -0.01035 -0.00179 -3.06394 Item Value Threshold Converged? Maximum Force 0.030278 0.000450 NO RMS Force 0.006253 0.000300 NO Maximum Displacement 0.322966 0.001800 NO RMS Displacement 0.070628 0.001200 NO Predicted change in Energy=-2.745548D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050690 -0.097049 -0.027016 2 1 0 0.107740 -0.115799 1.069320 3 6 0 1.166326 0.032722 -0.798608 4 1 0 2.172699 0.045204 -0.342170 5 6 0 1.170889 -0.248633 -2.261744 6 1 0 1.963078 0.396212 -2.743706 7 1 0 1.475637 -1.317155 -2.379369 8 6 0 -1.225588 0.025834 -0.652783 9 1 0 -2.131681 0.016380 -0.032046 10 6 0 -1.279554 0.282120 -1.993103 11 1 0 -2.273608 0.392117 -2.471184 12 6 0 -0.159504 0.031741 -2.961467 13 1 0 -0.139089 1.074734 -3.459664 14 1 0 -0.378975 -0.686623 -3.777816 15 6 0 -0.461801 2.317711 -1.826822 16 6 0 0.710546 2.156244 -1.149201 17 1 0 -1.470985 2.530932 -1.497549 18 6 0 -0.080533 2.727180 -3.231183 19 1 0 0.921185 2.119819 -0.083615 20 6 0 1.816509 2.362627 -2.104918 21 8 0 1.306934 2.710476 -3.362810 22 8 0 -0.722866 3.222824 -4.135354 23 8 0 3.029406 2.375031 -1.988580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097979 0.000000 3 C 1.362659 2.152166 0.000000 4 H 2.149996 2.506448 1.105114 0.000000 5 C 2.504363 3.499131 1.489949 2.185115 0.000000 6 H 3.358711 4.271253 2.133154 2.436088 1.129459 7 H 3.008770 3.899725 2.101582 2.547959 1.117338 8 C 1.426734 2.182536 2.396366 3.412508 2.899516 9 H 2.185322 2.499097 3.385962 4.315634 3.993589 10 C 2.403916 3.385462 2.733376 3.834026 2.521614 11 H 3.408167 4.296972 3.841852 4.941932 3.509842 12 C 2.944787 4.042329 2.536885 3.507145 1.529107 13 H 3.632102 4.689348 3.141833 4.015353 2.214126 14 H 3.821088 4.904840 3.432360 4.341690 2.211875 15 C 3.054998 3.825439 2.988176 3.782733 3.072614 16 C 2.602314 3.232242 2.199999 2.691780 2.689443 17 H 3.374055 4.010782 3.699322 4.559625 3.910176 18 C 4.273192 5.158711 3.838252 4.540533 3.370657 19 H 2.382324 2.643661 2.219748 2.436629 3.227408 20 C 3.672302 4.374732 2.749116 2.933360 2.694458 21 O 4.537386 5.391630 3.710157 4.120375 3.160251 22 O 5.338389 6.238986 4.987953 5.733220 4.375813 23 O 4.339547 4.908271 3.220793 2.978709 3.226813 6 7 8 9 10 6 H 0.000000 7 H 1.818232 0.000000 8 C 3.831022 3.475821 0.000000 9 H 4.925893 4.505661 1.098366 0.000000 10 C 3.330328 3.209042 1.365668 2.154642 0.000000 11 H 4.245444 4.121514 2.130514 2.471986 1.108515 12 C 2.164628 2.198190 2.542949 3.531462 1.501642 13 H 2.322088 3.081478 3.187358 4.103547 2.019826 14 H 2.779771 2.406826 3.315144 4.194876 2.221420 15 C 3.226898 4.155866 2.685971 3.362417 2.200000 16 C 2.684957 3.763399 2.921248 3.728982 2.860945 17 H 4.231161 4.926252 2.655064 2.984492 2.310709 18 C 3.138055 4.416321 3.905965 4.667989 2.991457 19 H 3.336532 4.170215 3.052435 3.707710 3.444784 20 C 2.072757 3.705713 4.101665 5.038837 3.731839 21 O 2.483874 4.149389 4.578779 5.493289 3.803016 22 O 4.140135 5.341190 4.754132 5.394737 3.680610 23 O 2.371286 4.024817 5.040640 6.002340 4.790348 11 12 13 14 15 11 H 0.000000 12 C 2.199928 0.000000 13 H 2.449332 1.156050 0.000000 14 H 2.541772 1.109342 1.805863 0.000000 15 C 2.721353 2.569915 2.077332 3.583191 0.000000 16 C 3.710115 2.924860 2.688826 4.022259 1.363685 17 H 2.483283 3.179464 2.782868 4.092036 1.082745 18 C 3.292369 2.710051 1.669195 3.470148 1.511707 19 H 4.346509 3.716180 3.689728 4.818055 2.233961 20 C 4.554791 3.173537 2.705249 4.112987 2.295659 21 O 4.357759 3.080120 2.185410 3.815076 2.375278 22 O 3.631413 3.446506 2.326295 3.940796 2.493333 23 O 5.682149 4.075128 3.727496 4.918552 3.495422 16 17 18 19 20 16 C 0.000000 17 H 2.240718 0.000000 18 C 2.299222 2.230999 0.000000 19 H 1.086816 2.809040 3.358498 0.000000 20 C 1.476193 3.347364 2.236099 2.224012 0.000000 21 O 2.358584 3.350861 1.393797 3.354221 1.401055 22 O 3.479853 2.827793 1.214818 4.509559 3.363188 23 O 2.475791 4.529784 3.367460 2.852827 1.218527 21 22 23 21 O 0.000000 22 O 2.231461 0.000000 23 O 2.228888 4.405331 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.413305 0.498356 -0.582565 2 1 0 -3.061542 0.961843 -1.337897 3 6 0 -1.541283 1.236014 0.160590 4 1 0 -1.517050 2.337744 0.077632 5 6 0 -0.884099 0.708907 1.389498 6 1 0 0.112413 1.227167 1.508015 7 1 0 -1.532901 1.005466 2.249471 8 6 0 -2.311701 -0.923954 -0.534797 9 1 0 -2.944132 -1.530515 -1.197007 10 6 0 -1.338904 -1.488713 0.239647 11 1 0 -1.254525 -2.593808 0.260851 12 6 0 -0.635327 -0.799741 1.373326 13 1 0 0.451789 -1.023915 1.050252 14 1 0 -0.754612 -1.268776 2.371533 15 6 0 0.328172 -0.780481 -1.009060 16 6 0 0.137249 0.567073 -1.094417 17 1 0 0.007140 -1.603559 -1.635014 18 6 0 1.577869 -0.974518 -0.180891 19 1 0 -0.462483 1.162254 -1.777974 20 6 0 1.173462 1.222795 -0.272568 21 8 0 2.037069 0.261958 0.269587 22 8 0 2.305346 -1.934188 -0.020905 23 8 0 1.457973 2.388688 -0.061486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2760622 0.8974484 0.6777246 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0997824193 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.988624684965E-02 A.U. after 15 cycles Convg = 0.5332D-08 -V/T = 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009662491 0.000254287 -0.000010869 2 1 0.000033480 -0.001685681 0.001212883 3 6 0.009328334 -0.031184174 -0.001192782 4 1 -0.000720483 0.002773742 0.000494639 5 6 -0.008525907 0.002145419 -0.005924645 6 1 0.001130529 -0.012365869 -0.004744653 7 1 -0.000746944 -0.003801990 -0.003689391 8 6 0.006136198 -0.006007501 -0.000133086 9 1 -0.000398131 0.000907888 0.000425649 10 6 -0.015221409 -0.040631960 -0.010723332 11 1 0.003156017 0.004928983 0.000290404 12 6 -0.000069890 0.016636262 0.015440154 13 1 0.009215764 -0.041504102 -0.019780551 14 1 -0.003127441 -0.007358103 0.004159172 15 6 -0.007177872 0.036853252 0.000616621 16 6 0.005564958 0.019388790 0.015336468 17 1 -0.004991435 0.002331655 0.006011951 18 6 -0.014869633 0.024204626 0.013408406 19 1 -0.001823279 0.010255772 0.006060979 20 6 0.020072056 0.015921134 0.006694474 21 8 0.011085604 0.003619235 -0.006989703 22 8 -0.008376447 0.004098512 -0.016075129 23 8 0.009988422 0.000219823 -0.000887660 ------------------------------------------------------------------- Cartesian Forces: Max 0.041504102 RMS 0.012608695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042358870 RMS 0.007754772 Search for a local minimum. Step number 6 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.69D-02 DEPred=-2.75D-02 R= 9.81D-01 SS= 1.41D+00 RLast= 8.20D-01 DXNew= 7.1352D-01 2.4587D+00 Trust test= 9.81D-01 RLast= 8.20D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00387 0.01002 0.01257 0.01487 0.01598 Eigenvalues --- 0.01704 0.02095 0.02128 0.02133 0.02379 Eigenvalues --- 0.02462 0.02781 0.03107 0.03860 0.04342 Eigenvalues --- 0.04606 0.05790 0.06158 0.07274 0.08558 Eigenvalues --- 0.09369 0.10384 0.10993 0.13628 0.14026 Eigenvalues --- 0.15184 0.15271 0.15744 0.15830 0.15937 Eigenvalues --- 0.16719 0.17418 0.19616 0.20435 0.21086 Eigenvalues --- 0.22949 0.24891 0.26407 0.29056 0.29675 Eigenvalues --- 0.30290 0.30954 0.31244 0.32455 0.33473 Eigenvalues --- 0.33647 0.33658 0.33710 0.33771 0.34512 Eigenvalues --- 0.34517 0.36215 0.36942 0.39384 0.43135 Eigenvalues --- 0.50586 0.52461 0.55576 0.77527 0.96826 Eigenvalues --- 0.992611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.33869168D-02 EMin= 3.86671874D-03 Quartic linear search produced a step of 0.62931. Iteration 1 RMS(Cart)= 0.08754207 RMS(Int)= 0.01306822 Iteration 2 RMS(Cart)= 0.01789094 RMS(Int)= 0.00221864 Iteration 3 RMS(Cart)= 0.00018611 RMS(Int)= 0.00221694 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00221694 Iteration 1 RMS(Cart)= 0.00050665 RMS(Int)= 0.00009199 Iteration 2 RMS(Cart)= 0.00006783 RMS(Int)= 0.00009718 Iteration 3 RMS(Cart)= 0.00000910 RMS(Int)= 0.00009861 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00009881 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00009884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07488 0.00124 -0.00245 0.00483 0.00239 2.07727 R2 2.57505 0.00441 -0.00025 0.01420 0.01459 2.58965 R3 2.69614 -0.00563 -0.00568 -0.02163 -0.02735 2.66879 R4 2.08836 -0.00042 0.00068 -0.00169 -0.00101 2.08735 R5 2.81560 0.00491 -0.01267 -0.00104 -0.01275 2.80285 R6 4.15740 0.01199 0.00000 0.00000 0.00000 4.15740 R7 4.19472 0.01835 0.13273 0.12562 0.25971 4.45442 R8 2.13437 0.00222 -0.02024 0.00489 -0.01405 2.12031 R9 2.11146 0.00382 -0.00453 0.01478 0.01025 2.12172 R10 2.88959 -0.00978 0.01575 -0.06839 -0.05229 2.83730 R11 3.91694 0.01792 0.09040 0.22583 0.31972 4.23666 R12 2.07561 0.00056 -0.00215 0.00143 -0.00072 2.07490 R13 2.58074 0.00035 0.00264 -0.00179 0.00017 2.58091 R14 2.09479 -0.00247 -0.00017 -0.01014 -0.01031 2.08448 R15 2.83769 -0.00783 0.00819 -0.04395 -0.03603 2.80166 R16 4.15740 0.04236 0.00000 0.00000 0.00000 4.15740 R17 2.18462 -0.00494 -0.01598 -0.06169 -0.07744 2.10718 R18 2.09635 0.00232 -0.01174 0.00668 -0.00505 2.09130 R19 3.15432 0.03311 0.14131 0.14243 0.28293 3.43725 R20 2.57699 0.02983 -0.01107 0.09797 0.08776 2.66475 R21 2.04609 0.00694 0.00023 0.02792 0.02815 2.07424 R22 2.85671 0.01343 -0.05348 0.07690 0.02264 2.87935 R23 2.05379 0.00042 -0.00016 0.01000 0.00933 2.06312 R24 2.78960 0.01891 -0.01994 0.09300 0.07346 2.86306 R25 2.63389 0.02233 -0.02121 0.08385 0.06160 2.69550 R26 2.29567 0.01807 -0.00470 0.03538 0.03068 2.32635 R27 2.64761 0.01001 0.00917 0.04676 0.05461 2.70222 R28 2.30268 0.00986 0.00139 0.02452 0.02591 2.32859 A1 2.12290 0.00078 -0.00834 0.00470 -0.00233 2.12056 A2 2.07818 0.00077 0.00427 0.00531 0.01070 2.08889 A3 2.06670 -0.00159 -0.00062 -0.00738 -0.01131 2.05539 A4 2.10921 0.00065 0.00185 0.00133 0.00078 2.10999 A5 2.14191 -0.00319 -0.02319 -0.01174 -0.04198 2.09994 A6 1.98770 0.00261 0.00082 0.01101 0.00957 1.99728 A7 1.88954 0.00071 0.00321 0.00460 0.00795 1.89749 A8 1.85959 0.00079 -0.00795 0.01307 0.00466 1.86425 A9 1.99553 0.00023 0.00179 -0.00844 -0.00954 1.98599 A10 1.88575 0.00153 -0.02975 0.01417 -0.01474 1.87100 A11 1.88629 -0.00103 0.03411 -0.00307 0.03109 1.91738 A12 1.94386 -0.00206 -0.00318 -0.01835 -0.02025 1.92361 A13 2.08213 -0.00103 0.00256 -0.00169 0.00198 2.08410 A14 2.07370 0.00186 0.00398 0.00113 -0.00031 2.07339 A15 2.12195 -0.00087 -0.00921 -0.00264 -0.01079 2.11117 A16 2.06841 0.00088 0.00251 0.01568 0.01722 2.08564 A17 2.17990 -0.00087 -0.02446 -0.01824 -0.04876 2.13114 A18 1.99028 -0.00017 0.00333 0.00494 0.00715 1.99743 A19 1.96539 0.00296 -0.00259 0.02970 0.02177 1.98716 A20 1.92545 0.00315 -0.00165 0.02589 0.01948 1.94493 A21 1.97158 -0.00023 -0.00053 -0.01492 -0.01206 1.95952 A22 1.71191 -0.00065 0.01773 0.02244 0.04435 1.75626 A23 2.02079 -0.00420 -0.00288 -0.05247 -0.05542 1.96537 A24 1.84481 -0.00086 -0.00810 -0.00249 -0.01059 1.83422 A25 2.55853 -0.00583 -0.09322 -0.07706 -0.16879 2.38974 A26 2.30971 -0.00190 -0.01424 -0.02922 -0.04738 2.26233 A27 1.85133 -0.00453 0.01958 -0.00632 0.01165 1.86298 A28 2.05358 0.00645 -0.03304 0.03015 -0.00918 2.04441 A29 2.28867 -0.00221 0.01050 -0.04339 -0.03670 2.25197 A30 1.88160 0.00593 -0.01771 0.02867 0.01098 1.89257 A31 2.08777 -0.00296 -0.00501 0.01042 0.00108 2.08885 A32 1.42040 0.00550 0.03369 0.01455 0.05021 1.47061 A33 1.58093 0.00194 -0.03868 0.04882 0.00572 1.58665 A34 1.85821 -0.00592 -0.01010 -0.07801 -0.08528 1.77294 A35 1.91299 -0.00310 0.00419 -0.03233 -0.02883 1.88416 A36 2.30311 0.00632 -0.02269 0.04891 0.02734 2.33045 A37 2.04986 -0.00344 0.02038 -0.01173 0.00770 2.05756 A38 1.92142 -0.00878 0.00449 -0.05171 -0.04851 1.87291 A39 2.32588 0.00639 -0.00425 0.03561 0.02919 2.35507 A40 2.03221 0.00243 0.00752 0.01760 0.02295 2.05516 A41 1.85484 0.01058 -0.00955 0.06327 0.05279 1.90764 D1 0.08273 -0.00093 0.03131 -0.02692 0.00404 0.08677 D2 2.88934 -0.00015 -0.06965 -0.02266 -0.09254 2.79680 D3 3.03483 -0.00109 -0.00168 -0.01040 -0.01182 3.02301 D4 -0.44174 -0.00032 -0.10264 -0.00614 -0.10840 -0.55015 D5 -0.08690 0.00112 0.02229 0.03015 0.05247 -0.03443 D6 2.94492 0.00067 -0.01499 -0.00240 -0.01823 2.92669 D7 -3.04396 0.00128 0.05541 0.01408 0.06942 -2.97454 D8 -0.01213 0.00083 0.01813 -0.01847 -0.00127 -0.01341 D9 2.64086 -0.00065 0.11783 0.01146 0.12870 2.76956 D10 -1.61779 0.00189 0.08042 0.03688 0.11786 -1.49992 D11 0.53737 0.00000 0.07160 0.01755 0.08939 0.62676 D12 -0.81455 -0.00017 0.02354 0.01410 0.03725 -0.77730 D13 1.20999 0.00237 -0.01386 0.03953 0.02641 1.23640 D14 -2.91803 0.00048 -0.02268 0.02019 -0.00206 -2.92010 D15 -0.19339 0.00057 0.03197 -0.00488 0.02767 -0.16572 D16 1.69963 0.00313 0.05104 0.05246 0.10633 1.80597 D17 -2.52314 0.00403 0.03928 0.05722 0.09820 -2.42494 D18 -2.29868 0.00026 0.00358 -0.00308 0.00111 -2.29757 D19 -0.40566 0.00281 0.02265 0.05427 0.07977 -0.32589 D20 1.65475 0.00371 0.01090 0.05902 0.07164 1.72639 D21 1.91571 0.00022 0.02034 -0.00777 0.01204 1.92774 D22 -2.47446 0.00278 0.03941 0.04957 0.09070 -2.38376 D23 -0.41404 0.00368 0.02766 0.05433 0.08257 -0.33148 D24 -3.12539 0.00058 0.00964 0.04359 0.05346 -3.07194 D25 0.35221 0.00115 0.09672 0.03353 0.12967 0.48188 D26 -0.09618 0.00012 -0.02815 0.01034 -0.01752 -0.11370 D27 -2.90177 0.00069 0.05893 0.00028 0.05869 -2.84307 D28 -0.22620 -0.00150 -0.11836 -0.02161 -0.13937 -0.36557 D29 -2.25160 -0.00582 -0.12493 -0.07387 -0.19634 -2.44794 D30 2.07947 -0.00298 -0.12476 -0.06573 -0.18877 1.89070 D31 -3.04498 -0.00114 -0.03479 -0.03336 -0.06909 -3.11408 D32 1.21280 -0.00545 -0.04136 -0.08562 -0.12606 1.08674 D33 -0.73931 -0.00262 -0.04119 -0.07749 -0.11849 -0.85780 D34 -1.16981 0.00285 -0.04643 -0.03832 -0.07772 -1.24754 D35 0.88650 0.00698 -0.04127 0.01536 -0.02137 0.86513 D36 2.97661 0.00187 -0.03975 -0.03346 -0.06753 2.90907 D37 -0.27374 0.01215 0.04475 0.03621 0.08303 -0.19071 D38 1.64171 0.00847 0.05515 -0.00484 0.05174 1.69345 D39 -2.56582 0.00446 0.06046 -0.01413 0.04844 -2.51738 D40 0.10097 0.00283 0.01279 0.00875 0.02092 0.12189 D41 -2.79398 -0.00070 0.09426 0.02546 0.11605 -2.67793 D42 2.83004 0.00427 -0.09261 0.00217 -0.08747 2.74258 D43 -0.06491 0.00075 -0.01114 0.01889 0.00767 -0.05724 D44 1.59442 0.00246 0.01394 0.04137 0.04971 1.64413 D45 0.06674 -0.00214 0.04437 -0.02177 0.02241 0.08915 D46 -2.86600 -0.00014 0.03000 -0.04709 -0.01841 -2.88442 D47 -1.88836 0.00182 -0.07140 0.02097 -0.05443 -1.94279 D48 2.86715 -0.00278 -0.04096 -0.04217 -0.08172 2.78542 D49 -0.06560 -0.00078 -0.05534 -0.06749 -0.12255 -0.18815 D50 0.04525 0.00022 -0.02578 -0.01423 -0.03850 0.00674 D51 3.08885 0.00071 0.04193 0.00553 0.04831 3.13715 D52 -2.88320 -0.00275 0.04327 0.00962 0.05272 -2.83048 D53 0.16040 -0.00226 0.11099 0.02938 0.13953 0.29993 D54 -1.45283 -0.00492 -0.08134 -0.02330 -0.10383 -1.55666 D55 -0.03812 0.00177 -0.05926 0.01117 -0.04793 -0.08605 D56 2.92885 0.00142 -0.05329 0.04108 -0.01093 2.91792 D57 -0.00200 -0.00136 0.05243 0.00140 0.05293 0.05093 D58 -3.06394 -0.00214 -0.00113 -0.01662 -0.01778 -3.08172 Item Value Threshold Converged? Maximum Force 0.029771 0.000450 NO RMS Force 0.006567 0.000300 NO Maximum Displacement 0.320025 0.001800 NO RMS Displacement 0.089830 0.001200 NO Predicted change in Energy=-2.484445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000759 -0.166978 -0.059841 2 1 0 0.048375 -0.249033 1.035301 3 6 0 1.123892 0.064969 -0.809986 4 1 0 2.123236 0.095284 -0.340429 5 6 0 1.135958 -0.254258 -2.258378 6 1 0 1.947395 0.343103 -2.752001 7 1 0 1.418290 -1.337080 -2.349953 8 6 0 -1.253202 -0.047003 -0.698334 9 1 0 -2.170033 -0.069830 -0.094616 10 6 0 -1.288863 0.306860 -2.016973 11 1 0 -2.262369 0.468497 -2.509821 12 6 0 -0.174546 0.000107 -2.945539 13 1 0 -0.143892 0.938520 -3.547060 14 1 0 -0.430710 -0.797477 -3.668695 15 6 0 -0.421098 2.315176 -1.785343 16 6 0 0.812066 2.222305 -1.107750 17 1 0 -1.414950 2.573914 -1.397878 18 6 0 -0.104833 2.726965 -3.217834 19 1 0 1.014944 2.289169 -0.037096 20 6 0 1.925394 2.488138 -2.100351 21 8 0 1.313632 2.746403 -3.366769 22 8 0 -0.787194 3.163850 -4.144658 23 8 0 3.155204 2.533048 -2.037387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099243 0.000000 3 C 1.370381 2.158800 0.000000 4 H 2.156946 2.513212 1.104577 0.000000 5 C 2.475856 3.468600 1.483203 2.185275 0.000000 6 H 3.361146 4.277915 2.127660 2.430640 1.122022 7 H 2.936520 3.810572 2.103309 2.566476 1.122765 8 C 1.412263 2.177249 2.382347 3.398333 2.860905 9 H 2.173243 2.496029 3.373406 4.303469 3.955434 10 C 2.391237 3.378402 2.708637 3.807621 2.500577 11 H 3.395288 4.292118 3.810385 4.907044 3.483422 12 C 2.895843 3.994853 2.500147 3.474976 1.501437 13 H 3.661113 4.737645 3.140372 4.016640 2.172887 14 H 3.688838 4.760031 3.366425 4.289174 2.176816 15 C 3.052279 3.840782 2.898576 3.672783 3.041411 16 C 2.732216 3.359077 2.199999 2.613841 2.749949 17 H 3.362598 4.003838 3.617477 4.447535 3.904632 18 C 4.284738 5.193187 3.793905 4.491046 3.368651 19 H 2.657394 2.920062 2.357179 2.476581 3.379017 20 C 3.862323 4.565919 2.859929 2.976948 2.858132 21 O 4.598608 5.472817 3.709882 4.103976 3.203758 22 O 5.329261 6.259228 4.937140 5.688485 4.352015 23 O 4.599059 5.180132 3.424055 3.144411 3.448951 6 7 8 9 10 6 H 0.000000 7 H 1.806823 0.000000 8 C 3.822767 3.395440 0.000000 9 H 4.917868 4.423633 1.097988 0.000000 10 C 3.318877 3.184665 1.365759 2.147979 0.000000 11 H 4.218589 4.102794 2.136736 2.476194 1.103059 12 C 2.158179 2.163312 2.493120 3.480607 1.482577 13 H 2.315194 3.008627 3.212018 4.128121 2.012739 14 H 2.792245 2.334321 3.172184 4.040886 2.164295 15 C 3.230056 4.128088 2.730178 3.406697 2.200000 16 C 2.742980 3.818350 3.095595 3.895284 2.984881 17 H 4.256235 4.922354 2.717486 3.042701 2.353447 18 C 3.179850 4.426013 3.919378 4.673500 2.949729 19 H 3.468046 4.319916 3.322562 3.963870 3.627256 20 C 2.241943 3.866750 4.300705 5.228642 3.885405 21 O 2.560361 4.209477 4.638134 5.547438 3.813961 22 O 4.168224 5.323861 4.733275 5.363933 3.597375 23 O 2.601025 4.253523 5.280508 6.237586 4.970519 11 12 13 14 15 11 H 0.000000 12 C 2.183631 0.000000 13 H 2.405147 1.115072 0.000000 14 H 2.510111 1.106668 1.763730 0.000000 15 C 2.706542 2.601228 2.252925 3.638093 0.000000 16 C 3.807072 3.047792 2.917566 4.149942 1.410124 17 H 2.527314 3.249360 2.984809 4.182298 1.097641 18 C 3.202643 2.741307 1.818916 3.568076 1.523688 19 H 4.491102 3.887638 3.935352 4.980543 2.262578 20 C 4.667331 3.363687 2.962470 4.336611 2.373851 21 O 4.325621 3.151864 2.329232 3.961435 2.386661 22 O 3.480483 3.438386 2.392291 4.005713 2.533899 23 O 5.816843 4.281093 3.963037 5.158714 3.591786 16 17 18 19 20 16 C 0.000000 17 H 2.273192 0.000000 18 C 2.355385 2.247681 0.000000 19 H 1.091755 2.799499 3.400391 0.000000 20 C 1.515066 3.414487 2.329727 2.263962 0.000000 21 O 2.372639 3.369190 1.426395 3.374166 1.429953 22 O 3.559066 2.878698 1.231052 4.569993 3.463223 23 O 2.539898 4.614861 3.472592 2.939617 1.232239 21 22 23 21 O 0.000000 22 O 2.278781 0.000000 23 O 2.281263 4.514533 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399630 0.726549 -0.554496 2 1 0 -3.025879 1.283931 -1.265462 3 6 0 -1.402014 1.341442 0.155866 4 1 0 -1.252127 2.434035 0.093692 5 6 0 -0.870081 0.718544 1.392368 6 1 0 0.151114 1.136633 1.595582 7 1 0 -1.536745 1.046734 2.234063 8 6 0 -2.441606 -0.685042 -0.542841 9 1 0 -3.125034 -1.209773 -1.223400 10 6 0 -1.485845 -1.365897 0.155912 11 1 0 -1.467969 -2.468194 0.119005 12 6 0 -0.805516 -0.780441 1.335923 13 1 0 0.237736 -1.137444 1.169911 14 1 0 -1.122955 -1.250023 2.286418 15 6 0 0.241844 -0.722242 -1.044421 16 6 0 0.275778 0.686072 -1.107267 17 1 0 -0.142027 -1.446457 -1.774470 18 6 0 1.434606 -1.152734 -0.199660 19 1 0 -0.165979 1.351887 -1.851222 20 6 0 1.424247 1.176440 -0.249373 21 8 0 2.062738 0.023812 0.306097 22 8 0 2.001599 -2.230632 -0.020377 23 8 0 1.888059 2.282135 0.034756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2376824 0.8708564 0.6524494 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4429807471 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.262823366033E-01 A.U. after 16 cycles Convg = 0.5860D-08 -V/T = 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004906175 0.006109691 0.006158107 2 1 -0.000078720 -0.001449707 0.000313531 3 6 0.014368799 -0.018233038 0.004180254 4 1 -0.000849060 0.002611128 0.000983668 5 6 0.008903935 -0.004031754 -0.001412572 6 1 0.002654593 -0.003700831 -0.004888640 7 1 0.000464427 -0.002505243 -0.001738682 8 6 -0.001438722 0.000787412 0.012555527 9 1 -0.001500426 -0.000915708 0.001402339 10 6 -0.015223475 -0.025392417 -0.007968439 11 1 -0.000301231 0.005985076 0.000110282 12 6 -0.006770778 0.006147620 -0.001518592 13 1 0.010726614 -0.009971504 -0.023226379 14 1 -0.002905471 -0.011433340 -0.001176554 15 6 0.024808969 0.032278759 0.001522875 16 6 -0.009792774 0.011346503 -0.021621953 17 1 0.005416306 -0.001956909 0.002549076 18 6 0.005909794 0.019765284 0.013168639 19 1 -0.002461045 0.002634458 -0.000780120 20 6 -0.008994335 0.002109990 -0.002932742 21 8 -0.002109029 0.002280522 0.011209966 22 8 0.018866164 -0.012458987 0.017954726 23 8 -0.034788361 -0.000007005 -0.004844317 ------------------------------------------------------------------- Cartesian Forces: Max 0.034788361 RMS 0.010928306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034967560 RMS 0.008408596 Search for a local minimum. Step number 7 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.64D-02 DEPred=-2.48D-02 R= 6.60D-01 SS= 1.41D+00 RLast= 8.55D-01 DXNew= 1.2000D+00 2.5658D+00 Trust test= 6.60D-01 RLast= 8.55D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00433 0.00979 0.01266 0.01513 0.01681 Eigenvalues --- 0.01743 0.02108 0.02140 0.02227 0.02338 Eigenvalues --- 0.02604 0.02806 0.03049 0.03799 0.04292 Eigenvalues --- 0.04714 0.05607 0.06210 0.07126 0.08471 Eigenvalues --- 0.09322 0.10197 0.10907 0.13050 0.13910 Eigenvalues --- 0.14675 0.14797 0.15522 0.15653 0.15845 Eigenvalues --- 0.16766 0.17819 0.20176 0.20726 0.21324 Eigenvalues --- 0.23610 0.25106 0.27963 0.29472 0.30158 Eigenvalues --- 0.30896 0.31079 0.32003 0.32344 0.33575 Eigenvalues --- 0.33647 0.33705 0.33727 0.33977 0.34298 Eigenvalues --- 0.34632 0.36019 0.37463 0.41834 0.44968 Eigenvalues --- 0.51396 0.55087 0.62256 0.81638 0.97436 Eigenvalues --- 1.050091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.98061736D-02 EMin= 4.33497540D-03 Quartic linear search produced a step of -0.11378. Iteration 1 RMS(Cart)= 0.04696778 RMS(Int)= 0.00350644 Iteration 2 RMS(Cart)= 0.00513375 RMS(Int)= 0.00113124 Iteration 3 RMS(Cart)= 0.00002569 RMS(Int)= 0.00113113 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00113113 Iteration 1 RMS(Cart)= 0.00055369 RMS(Int)= 0.00011506 Iteration 2 RMS(Cart)= 0.00008486 RMS(Int)= 0.00012280 Iteration 3 RMS(Cart)= 0.00001823 RMS(Int)= 0.00012605 Iteration 4 RMS(Cart)= 0.00000495 RMS(Int)= 0.00012690 Iteration 5 RMS(Cart)= 0.00000142 RMS(Int)= 0.00012712 Iteration 6 RMS(Cart)= 0.00000041 RMS(Int)= 0.00012718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07727 0.00042 -0.00027 0.00264 0.00237 2.07964 R2 2.58965 0.01086 -0.00166 0.02378 0.02241 2.61205 R3 2.66879 0.00557 0.00311 0.00307 0.00614 2.67493 R4 2.08735 -0.00028 0.00012 -0.00023 -0.00012 2.08723 R5 2.80285 0.00908 0.00145 0.01832 0.02060 2.82345 R6 4.15740 0.01096 0.00000 0.00000 0.00000 4.15740 R7 4.45442 0.00250 -0.02955 0.12724 0.09937 4.55379 R8 2.12031 0.00484 0.00160 0.00130 0.00308 2.12339 R9 2.12172 0.00267 -0.00117 0.01020 0.00903 2.13075 R10 2.83730 0.01361 0.00595 0.02433 0.03016 2.86746 R11 4.23666 0.00732 -0.03638 0.19653 0.16073 4.39739 R12 2.07490 0.00204 0.00008 0.00509 0.00517 2.08006 R13 2.58091 0.01468 -0.00002 0.02435 0.02400 2.60491 R14 2.08448 0.00109 0.00117 0.00016 0.00134 2.08582 R15 2.80166 0.01029 0.00410 0.03261 0.03684 2.83851 R16 4.15740 0.01519 0.00000 0.00000 0.00000 4.15740 R17 2.10718 0.01566 0.00881 0.00514 0.01502 2.12220 R18 2.09130 0.00968 0.00057 0.01854 0.01912 2.11042 R19 3.43725 0.02387 -0.03219 0.23403 0.20281 3.64007 R20 2.66475 -0.03468 -0.00999 -0.02890 -0.03898 2.62577 R21 2.07424 -0.00447 -0.00320 -0.00338 -0.00659 2.06766 R22 2.87935 -0.01393 -0.00258 -0.04974 -0.05296 2.82639 R23 2.06312 -0.00199 -0.00106 -0.00058 -0.00233 2.06079 R24 2.86306 -0.02044 -0.00836 -0.03136 -0.03992 2.82314 R25 2.69550 -0.02419 -0.00701 -0.03740 -0.04420 2.65129 R26 2.32635 -0.02840 -0.00349 -0.02187 -0.02536 2.30099 R27 2.70222 -0.02417 -0.00621 -0.03626 -0.04256 2.65966 R28 2.32859 -0.03497 -0.00295 -0.02683 -0.02978 2.29882 A1 2.12056 -0.00096 0.00027 -0.00570 -0.00577 2.11480 A2 2.08889 -0.00131 -0.00122 0.00049 -0.00106 2.08782 A3 2.05539 0.00258 0.00129 0.00913 0.01083 2.06622 A4 2.10999 -0.00065 -0.00009 -0.00156 -0.00165 2.10834 A5 2.09994 -0.00046 0.00478 -0.00728 -0.00244 2.09750 A6 1.99728 0.00196 -0.00109 0.01179 0.01084 2.00812 A7 1.89749 0.00029 -0.00090 0.00685 0.00594 1.90342 A8 1.86425 0.00098 -0.00053 0.00552 0.00502 1.86928 A9 1.98599 0.00045 0.00109 -0.00148 -0.00068 1.98530 A10 1.87100 0.00031 0.00168 -0.01036 -0.00858 1.86243 A11 1.91738 -0.00087 -0.00354 0.01138 0.00754 1.92491 A12 1.92361 -0.00110 0.00230 -0.01261 -0.00984 1.91377 A13 2.08410 -0.00031 -0.00023 0.00054 0.00036 2.08446 A14 2.07339 -0.00062 0.00003 -0.00140 -0.00149 2.07191 A15 2.11117 0.00089 0.00123 -0.00182 -0.00041 2.11076 A16 2.08564 0.00110 -0.00196 0.01348 0.01129 2.09693 A17 2.13114 -0.00019 0.00555 -0.01099 -0.00480 2.12634 A18 1.99743 0.00073 -0.00081 0.01084 0.00913 2.00657 A19 1.98716 -0.00029 -0.00248 0.00157 -0.00048 1.98667 A20 1.94493 -0.00675 -0.00222 -0.01685 -0.02262 1.92231 A21 1.95952 -0.00218 0.00137 -0.02385 -0.02098 1.93854 A22 1.75626 0.00502 -0.00505 0.05283 0.05072 1.80698 A23 1.96537 0.00021 0.00631 -0.02644 -0.02298 1.94239 A24 1.83422 0.00484 0.00120 0.02233 0.02399 1.85821 A25 2.38974 -0.01255 0.01921 -0.15867 -0.13898 2.25076 A26 2.26233 -0.00179 0.00539 -0.02657 -0.02090 2.24143 A27 1.86298 -0.00067 -0.00133 -0.00102 -0.00173 1.86124 A28 2.04441 0.00385 0.00104 0.00889 0.01004 2.05445 A29 2.25197 0.00047 0.00418 -0.02042 -0.01591 2.23606 A30 1.89257 -0.00527 -0.00125 -0.01941 -0.02109 1.87148 A31 2.08885 0.00463 -0.00012 0.02418 0.02386 2.11271 A32 1.47061 0.01169 -0.00571 0.06343 0.05813 1.52874 A33 1.58665 -0.00735 -0.00065 -0.02602 -0.03032 1.55633 A34 1.77294 -0.00327 0.00970 -0.04945 -0.03861 1.73433 A35 1.88416 0.00742 0.00328 0.02240 0.02504 1.90920 A36 2.33045 -0.00383 -0.00311 -0.00401 -0.00593 2.32452 A37 2.05756 -0.00378 -0.00088 -0.01593 -0.01734 2.04021 A38 1.87291 0.01296 0.00552 0.02586 0.03112 1.90403 A39 2.35507 -0.00271 -0.00332 0.00284 -0.00069 2.35438 A40 2.05516 -0.01027 -0.00261 -0.02905 -0.03180 2.02337 A41 1.90764 -0.01408 -0.00601 -0.02977 -0.03517 1.87246 D1 0.08677 -0.00210 -0.00046 -0.03970 -0.03992 0.04685 D2 2.79680 0.00069 0.01053 -0.02892 -0.01871 2.77808 D3 3.02301 -0.00052 0.00135 -0.01790 -0.01648 3.00653 D4 -0.55015 0.00226 0.01233 -0.00713 0.00473 -0.54542 D5 -0.03443 0.00076 -0.00597 0.03151 0.02583 -0.00860 D6 2.92669 0.00058 0.00207 0.01485 0.01660 2.94329 D7 -2.97454 -0.00082 -0.00790 0.01090 0.00337 -2.97117 D8 -0.01341 -0.00100 0.00014 -0.00575 -0.00587 -0.01928 D9 2.76956 -0.00192 -0.01464 0.02105 0.00668 2.77624 D10 -1.49992 -0.00090 -0.01341 0.01522 0.00224 -1.49768 D11 0.62676 -0.00132 -0.01017 0.00229 -0.00706 0.61970 D12 -0.77730 0.00013 -0.00424 0.02839 0.02402 -0.75328 D13 1.23640 0.00114 -0.00300 0.02256 0.01958 1.25598 D14 -2.92010 0.00073 0.00023 0.00963 0.01028 -2.90982 D15 -0.16572 -0.00132 -0.00315 0.00783 0.00396 -0.16176 D16 1.80597 0.00044 -0.01210 0.06414 0.05247 1.85844 D17 -2.42494 0.00062 -0.01117 0.06547 0.05447 -2.37047 D18 -2.29757 -0.00137 -0.00013 -0.00854 -0.00899 -2.30657 D19 -0.32589 0.00039 -0.00908 0.04777 0.03952 -0.28637 D20 1.72639 0.00058 -0.00815 0.04910 0.04151 1.76790 D21 1.92774 -0.00055 -0.00137 0.00484 0.00289 1.93064 D22 -2.38376 0.00120 -0.01032 0.06115 0.05141 -2.33235 D23 -0.33148 0.00139 -0.00939 0.06248 0.05340 -0.27808 D24 -3.07194 0.00340 -0.00608 0.05916 0.05432 -3.01761 D25 0.48188 -0.00146 -0.01475 0.01851 0.00457 0.48645 D26 -0.11370 0.00308 0.00199 0.04250 0.04502 -0.06868 D27 -2.84307 -0.00177 -0.00668 0.00184 -0.00473 -2.84781 D28 -0.36557 0.00265 0.01586 -0.01947 -0.00380 -0.36938 D29 -2.44794 0.00772 0.02234 -0.03254 -0.00828 -2.45622 D30 1.89070 -0.00051 0.02148 -0.07593 -0.05338 1.83732 D31 -3.11408 -0.00207 0.00786 -0.05914 -0.05185 3.11726 D32 1.08674 0.00300 0.01434 -0.07222 -0.05632 1.03042 D33 -0.85780 -0.00523 0.01348 -0.11561 -0.10143 -0.95923 D34 -1.24754 -0.00775 0.00884 -0.10627 -0.09253 -1.34007 D35 0.86513 -0.00829 0.00243 -0.08193 -0.07479 0.79034 D36 2.90907 -0.00437 0.00768 -0.08196 -0.06928 2.83979 D37 -0.19071 -0.01142 -0.00945 0.09411 0.08718 -0.10353 D38 1.69345 -0.00341 -0.00589 0.11823 0.11322 1.80666 D39 -2.51738 -0.00951 -0.00551 0.08908 0.08531 -2.43207 D40 0.12189 -0.00250 -0.00238 -0.03682 -0.03901 0.08288 D41 -2.67793 -0.00265 -0.01320 0.01010 -0.00347 -2.68140 D42 2.74258 0.00171 0.00995 -0.07188 -0.06021 2.68237 D43 -0.05724 0.00156 -0.00087 -0.02496 -0.02468 -0.08192 D44 1.64413 -0.00758 -0.00566 0.01554 0.00729 1.65142 D45 0.08915 -0.00284 -0.00255 0.02474 0.02163 0.11078 D46 -2.88442 -0.00130 0.00210 0.00705 0.00849 -2.87593 D47 -1.94279 -0.00572 0.00619 -0.02629 -0.02153 -1.96431 D48 2.78542 -0.00098 0.00930 -0.01709 -0.00719 2.77823 D49 -0.18815 0.00056 0.01394 -0.03479 -0.02033 -0.20848 D50 0.00674 0.00104 0.00438 0.01862 0.02241 0.02915 D51 3.13715 -0.00133 -0.00550 -0.02208 -0.02805 3.10910 D52 -2.83048 0.00162 -0.00600 0.06957 0.06319 -2.76729 D53 0.29993 -0.00075 -0.01588 0.02887 0.01272 0.31265 D54 -1.55666 -0.00539 0.01181 -0.06946 -0.05613 -1.61279 D55 -0.08605 0.00439 0.00545 -0.01158 -0.00563 -0.09168 D56 2.91792 0.00291 0.00124 0.00351 0.00553 2.92345 D57 0.05093 -0.00336 -0.00602 -0.00427 -0.01041 0.04052 D58 -3.08172 -0.00149 0.00202 0.02812 0.02919 -3.05253 Item Value Threshold Converged? Maximum Force 0.034968 0.000450 NO RMS Force 0.008280 0.000300 NO Maximum Displacement 0.178520 0.001800 NO RMS Displacement 0.048067 0.001200 NO Predicted change in Energy=-1.348111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006050 -0.136604 -0.072549 2 1 0 0.040935 -0.213639 1.024242 3 6 0 1.135688 0.065059 -0.825110 4 1 0 2.129196 0.109716 -0.344587 5 6 0 1.150257 -0.287452 -2.276960 6 1 0 1.977428 0.279472 -2.783892 7 1 0 1.414690 -1.381116 -2.349992 8 6 0 -1.263209 -0.019793 -0.712539 9 1 0 -2.181086 -0.015584 -0.105025 10 6 0 -1.297109 0.311909 -2.050067 11 1 0 -2.260974 0.524048 -2.544296 12 6 0 -0.169855 -0.033548 -2.980756 13 1 0 -0.088096 0.870815 -3.641528 14 1 0 -0.440964 -0.888415 -3.646272 15 6 0 -0.400768 2.298891 -1.752615 16 6 0 0.817581 2.225942 -1.088529 17 1 0 -1.384749 2.546223 -1.342999 18 6 0 -0.100562 2.733726 -3.151828 19 1 0 1.009473 2.332968 -0.020371 20 6 0 1.887133 2.500278 -2.094837 21 8 0 1.289282 2.771455 -3.339787 22 8 0 -0.790560 3.171393 -4.054592 23 8 0 3.099775 2.588904 -2.056503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100496 0.000000 3 C 1.382238 2.167086 0.000000 4 H 2.166554 2.517754 1.104515 0.000000 5 C 2.493838 3.483386 1.494103 2.202301 0.000000 6 H 3.385068 4.300587 2.142737 2.449910 1.123652 7 H 2.958726 3.825658 2.120030 2.598990 1.127545 8 C 1.415514 2.180546 2.403035 3.414758 2.888576 9 H 2.178642 2.500370 3.394999 4.318753 3.986109 10 C 2.403867 3.393809 2.734951 3.832637 2.529884 11 H 3.410378 4.310155 3.834526 4.927878 3.516603 12 C 2.914640 4.014583 2.522098 3.500793 1.517396 13 H 3.709345 4.791879 3.174760 4.045427 2.176499 14 H 3.677753 4.743548 3.369555 4.301524 2.183611 15 C 2.984972 3.770789 2.865479 3.629841 3.061011 16 C 2.700408 3.319418 2.199999 2.598499 2.800034 17 H 3.272982 3.905541 3.574492 4.391037 3.915131 18 C 4.210663 5.113369 3.750162 4.442730 3.384887 19 H 2.670729 2.917960 2.409761 2.510327 3.461013 20 C 3.824518 4.527963 2.847309 2.972668 2.889220 21 O 4.561747 5.432670 3.697536 4.094085 3.241272 22 O 5.235930 6.159901 4.877427 5.626986 4.346303 23 O 4.583734 5.167373 3.426917 3.165289 3.481759 6 7 8 9 10 6 H 0.000000 7 H 1.806238 0.000000 8 C 3.857692 3.421343 0.000000 9 H 4.955464 4.453556 1.100723 0.000000 10 C 3.355911 3.210941 1.378461 2.161448 0.000000 11 H 4.252208 4.144624 2.155604 2.499525 1.103767 12 C 2.178889 2.173611 2.518019 3.509303 1.502073 13 H 2.313356 2.999604 3.279184 4.203947 2.075292 14 H 2.820687 2.316581 3.168182 4.041075 2.172931 15 C 3.285940 4.146709 2.683628 3.352743 2.200000 16 C 2.829884 3.867647 3.084539 3.870882 3.009982 17 H 4.303320 4.926955 2.645126 2.954588 2.345162 18 C 3.236786 4.457674 3.857945 4.601119 2.917327 19 H 3.576427 4.402925 3.343600 3.962642 3.677589 20 C 2.327000 3.918357 4.264523 5.180668 3.863982 21 O 2.644342 4.270746 4.605291 5.502248 3.795018 22 O 4.199957 5.337989 4.645038 5.262079 3.528648 23 O 2.668752 4.322812 5.258057 6.203154 4.951498 11 12 13 14 15 11 H 0.000000 12 C 2.207757 0.000000 13 H 2.458774 1.123022 0.000000 14 H 2.553789 1.116785 1.794277 0.000000 15 C 2.690203 2.646115 2.388547 3.707623 0.000000 16 C 3.806993 3.108191 3.028931 4.221990 1.389499 17 H 2.509995 3.288379 3.125946 4.241761 1.094156 18 C 3.149468 2.773423 1.926240 3.671546 1.495661 19 H 4.509790 3.969268 4.056516 5.062433 2.233967 20 C 4.616740 3.381764 2.991476 4.394340 2.322103 21 O 4.276443 3.182142 2.366569 4.059844 2.366157 22 O 3.384013 3.436575 2.440642 4.095239 2.492447 23 O 5.765345 4.292083 3.953056 5.211137 3.525657 16 17 18 19 20 16 C 0.000000 17 H 2.239998 0.000000 18 C 2.314743 2.226242 0.000000 19 H 1.090522 2.743560 3.346462 0.000000 20 C 1.493940 3.357466 2.263329 2.258691 0.000000 21 O 2.363947 3.344897 1.403004 3.359923 1.407431 22 O 3.503930 2.845459 1.217634 4.496444 3.385420 23 O 2.505419 4.541131 3.385686 2.929283 1.216481 21 22 23 21 O 0.000000 22 O 2.235317 0.000000 23 O 2.226663 4.412070 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.344744 -0.759350 -0.606807 2 1 0 2.942249 -1.326055 -1.336825 3 6 0 1.364674 -1.375910 0.148110 4 1 0 1.188547 -2.463262 0.066875 5 6 0 0.893631 -0.751966 1.421357 6 1 0 -0.120770 -1.161832 1.677474 7 1 0 1.595420 -1.090936 2.236189 8 6 0 2.418049 0.654157 -0.589324 9 1 0 3.079254 1.170317 -1.302049 10 6 0 1.497386 1.355797 0.159165 11 1 0 1.457476 2.457171 0.098475 12 6 0 0.853515 0.764351 1.380577 13 1 0 -0.209280 1.121458 1.316409 14 1 0 1.278807 1.202532 2.315635 15 6 0 -0.228339 0.692369 -1.033203 16 6 0 -0.308104 -0.692874 -1.106989 17 1 0 0.171055 1.390947 -1.774588 18 6 0 -1.389311 1.144799 -0.205886 19 1 0 0.077020 -1.348630 -1.888590 20 6 0 -1.444816 -1.117655 -0.235608 21 8 0 -2.053080 0.024859 0.317148 22 8 0 -1.916300 2.228561 -0.031606 23 8 0 -1.964164 -2.182672 0.039787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2483726 0.8729919 0.6650370 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4153665909 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.388233761125E-01 A.U. after 19 cycles Convg = 0.4688D-08 -V/T = 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000336480 0.004309558 -0.003817791 2 1 -0.000105260 -0.000412354 -0.000902334 3 6 0.000638025 -0.017977168 0.001829425 4 1 -0.001651520 0.001431830 -0.000114454 5 6 -0.000034821 -0.002059216 0.003669371 6 1 -0.000102563 -0.002068826 -0.002755462 7 1 -0.000611369 0.000996842 -0.000253275 8 6 0.004693559 0.002887633 0.000216886 9 1 0.000515235 -0.000982404 -0.000339090 10 6 0.001647622 -0.024781959 -0.003731616 11 1 0.001872312 0.003310105 0.000646666 12 6 -0.007340426 0.006792060 0.007830437 13 1 0.005784475 -0.012352510 -0.014128675 14 1 -0.001630769 -0.003899153 0.002163595 15 6 -0.004127310 0.027577749 0.004947568 16 6 -0.000744640 0.002039070 -0.001159159 17 1 0.001084624 -0.000852274 0.002851540 18 6 -0.004640862 0.012402160 0.007196211 19 1 0.000196527 -0.000037596 0.000541709 20 6 -0.003286370 0.003298630 0.005101402 21 8 0.003513550 0.001835701 -0.002117913 22 8 -0.003854226 -0.000220798 -0.008661285 23 8 0.007847728 -0.001237079 0.000986244 ------------------------------------------------------------------- Cartesian Forces: Max 0.027577749 RMS 0.006495804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019373354 RMS 0.003901647 Search for a local minimum. Step number 8 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.25D-02 DEPred=-1.35D-02 R= 9.30D-01 SS= 1.41D+00 RLast= 4.86D-01 DXNew= 2.0182D+00 1.4568D+00 Trust test= 9.30D-01 RLast= 4.86D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00569 0.00989 0.01256 0.01560 0.01715 Eigenvalues --- 0.01765 0.02126 0.02194 0.02258 0.02281 Eigenvalues --- 0.02591 0.02839 0.03265 0.03807 0.04268 Eigenvalues --- 0.04816 0.05444 0.06290 0.07040 0.08225 Eigenvalues --- 0.09413 0.10237 0.11003 0.12675 0.13571 Eigenvalues --- 0.14760 0.14980 0.15199 0.15689 0.15836 Eigenvalues --- 0.16608 0.17245 0.20327 0.20600 0.21002 Eigenvalues --- 0.23766 0.25127 0.28058 0.29558 0.29768 Eigenvalues --- 0.30689 0.31084 0.31164 0.32289 0.33604 Eigenvalues --- 0.33646 0.33706 0.33731 0.34004 0.34207 Eigenvalues --- 0.34858 0.36035 0.37853 0.41084 0.45095 Eigenvalues --- 0.51520 0.55152 0.64047 0.73600 0.97252 Eigenvalues --- 1.189851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.46965760D-03 EMin= 5.68669938D-03 Quartic linear search produced a step of 0.18293. Iteration 1 RMS(Cart)= 0.05255799 RMS(Int)= 0.00170899 Iteration 2 RMS(Cart)= 0.00229078 RMS(Int)= 0.00073292 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00073291 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073291 Iteration 1 RMS(Cart)= 0.00027688 RMS(Int)= 0.00005409 Iteration 2 RMS(Cart)= 0.00003856 RMS(Int)= 0.00005747 Iteration 3 RMS(Cart)= 0.00000751 RMS(Int)= 0.00005875 Iteration 4 RMS(Cart)= 0.00000197 RMS(Int)= 0.00005906 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00005914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07964 -0.00087 0.00043 -0.00084 -0.00040 2.07923 R2 2.61205 -0.00593 0.00410 -0.00099 0.00308 2.61513 R3 2.67493 -0.00395 0.00112 -0.01569 -0.01473 2.66020 R4 2.08723 -0.00148 -0.00002 -0.00444 -0.00447 2.08277 R5 2.82345 -0.00197 0.00377 0.00109 0.00547 2.82892 R6 4.15740 0.00690 0.00000 0.00000 0.00000 4.15740 R7 4.55379 0.00526 0.01818 0.00157 0.02102 4.57481 R8 2.12339 0.00125 0.00056 0.00778 0.00822 2.13161 R9 2.13075 -0.00109 0.00165 -0.00205 -0.00039 2.13036 R10 2.86746 0.00142 0.00552 -0.00158 0.00405 2.87151 R11 4.39739 0.00353 0.02940 0.11993 0.14889 4.54628 R12 2.08006 -0.00062 0.00095 -0.00061 0.00033 2.08040 R13 2.60491 -0.00166 0.00439 0.00219 0.00644 2.61136 R14 2.08582 -0.00129 0.00024 -0.00284 -0.00260 2.08322 R15 2.83851 -0.01031 0.00674 -0.01695 -0.01007 2.82844 R16 4.15740 0.01252 0.00000 0.00000 0.00000 4.15740 R17 2.12220 0.00950 0.00275 0.02659 0.03022 2.15242 R18 2.11042 0.00209 0.00350 0.01262 0.01612 2.12653 R19 3.64007 0.01937 0.03710 0.15502 0.19305 3.83312 R20 2.62577 0.00174 -0.00713 0.01188 0.00499 2.63076 R21 2.06766 -0.00010 -0.00120 -0.00372 -0.00492 2.06274 R22 2.82639 0.00342 -0.00969 0.01641 0.00605 2.83244 R23 2.06079 -0.00160 -0.00043 -0.00197 -0.00293 2.05786 R24 2.82314 0.00144 -0.00730 -0.00709 -0.01416 2.80897 R25 2.65129 0.00605 -0.00809 0.00982 0.00147 2.65276 R26 2.30099 0.00853 -0.00464 0.00537 0.00073 2.30172 R27 2.65966 0.00629 -0.00779 -0.00379 -0.01166 2.64800 R28 2.29882 0.00776 -0.00545 0.00351 -0.00193 2.29688 A1 2.11480 0.00003 -0.00105 0.00373 0.00274 2.11754 A2 2.08782 0.00001 -0.00019 0.00360 0.00346 2.09128 A3 2.06622 0.00007 0.00198 -0.00900 -0.00721 2.05901 A4 2.10834 0.00018 -0.00030 -0.00901 -0.00927 2.09906 A5 2.09750 -0.00172 -0.00045 0.00202 0.00137 2.09887 A6 2.00812 0.00192 0.00198 0.00332 0.00536 2.01348 A7 1.90342 0.00071 0.00109 0.02045 0.02160 1.92502 A8 1.86928 -0.00062 0.00092 -0.00657 -0.00551 1.86377 A9 1.98530 0.00182 -0.00012 -0.00610 -0.00648 1.97882 A10 1.86243 0.00068 -0.00157 0.00691 0.00516 1.86759 A11 1.92491 -0.00211 0.00138 -0.01117 -0.00976 1.91515 A12 1.91377 -0.00049 -0.00180 -0.00246 -0.00421 1.90956 A13 2.08446 -0.00100 0.00007 0.00479 0.00492 2.08938 A14 2.07191 0.00138 -0.00027 -0.01001 -0.01060 2.06131 A15 2.11076 -0.00034 -0.00007 0.00778 0.00784 2.11860 A16 2.09693 0.00020 0.00207 -0.00300 -0.00118 2.09575 A17 2.12634 0.00126 -0.00088 0.01435 0.01378 2.14012 A18 2.00657 -0.00073 0.00167 -0.00633 -0.00516 2.00141 A19 1.98667 -0.00216 -0.00009 -0.01231 -0.01286 1.97381 A20 1.92231 -0.00311 -0.00414 0.00885 0.00347 1.92578 A21 1.93854 -0.00091 -0.00384 -0.01433 -0.01849 1.92005 A22 1.80698 0.00498 0.00928 0.04709 0.05724 1.86422 A23 1.94239 0.00018 -0.00420 -0.02801 -0.03416 1.90823 A24 1.85821 0.00157 0.00439 0.00468 0.00987 1.86808 A25 2.25076 -0.00320 -0.02542 -0.05537 -0.08063 2.17013 A26 2.24143 -0.00051 -0.00382 -0.00126 -0.00589 2.23553 A27 1.86124 0.00079 -0.00032 -0.00060 -0.00120 1.86004 A28 2.05445 0.00277 0.00184 0.02927 0.03127 2.08572 A29 2.23606 -0.00010 -0.00291 -0.03616 -0.04111 2.19495 A30 1.87148 0.00153 -0.00386 0.00425 -0.00213 1.86935 A31 2.11271 -0.00083 0.00437 -0.01067 -0.01017 2.10255 A32 1.52874 0.00460 0.01063 -0.00429 0.00625 1.53499 A33 1.55633 -0.00718 -0.00555 0.02088 0.01446 1.57079 A34 1.73433 0.00117 -0.00706 -0.04129 -0.04762 1.68670 A35 1.90920 -0.00067 0.00458 -0.00458 -0.00100 1.90820 A36 2.32452 -0.00146 -0.00108 0.01931 0.01869 2.34321 A37 2.04021 0.00213 -0.00317 -0.01004 -0.01337 2.02684 A38 1.90403 -0.00045 0.00569 0.00469 0.01014 1.91417 A39 2.35438 -0.00104 -0.00013 -0.00006 -0.00075 2.35362 A40 2.02337 0.00163 -0.00582 -0.00160 -0.00799 2.01538 A41 1.87246 -0.00068 -0.00643 0.00429 -0.00245 1.87001 D1 0.04685 -0.00060 -0.00730 -0.02179 -0.02902 0.01782 D2 2.77808 0.00091 -0.00342 -0.03137 -0.03488 2.74320 D3 3.00653 0.00004 -0.00301 -0.03189 -0.03493 2.97160 D4 -0.54542 0.00155 0.00087 -0.04148 -0.04079 -0.58621 D5 -0.00860 0.00046 0.00473 0.00135 0.00621 -0.00239 D6 2.94329 0.00071 0.00304 0.01718 0.02005 2.96334 D7 -2.97117 -0.00017 0.00062 0.01125 0.01208 -2.95909 D8 -0.01928 0.00007 -0.00107 0.02708 0.02592 0.00665 D9 2.77624 -0.00106 0.00122 0.01612 0.01748 2.79372 D10 -1.49768 -0.00024 0.00041 0.03103 0.03155 -1.46613 D11 0.61970 -0.00014 -0.00129 0.01948 0.01847 0.63818 D12 -0.75328 0.00003 0.00439 0.00429 0.00865 -0.74464 D13 1.25598 0.00086 0.00358 0.01919 0.02272 1.27870 D14 -2.90982 0.00095 0.00188 0.00765 0.00964 -2.90018 D15 -0.16176 -0.00124 0.00072 0.01754 0.01780 -0.14396 D16 1.85844 0.00160 0.00960 0.07499 0.08436 1.94280 D17 -2.37047 0.00102 0.00996 0.07750 0.08731 -2.28316 D18 -2.30657 -0.00189 -0.00164 0.00368 0.00166 -2.30491 D19 -0.28637 0.00096 0.00723 0.06113 0.06822 -0.21815 D20 1.76790 0.00038 0.00759 0.06364 0.07117 1.83907 D21 1.93064 -0.00118 0.00053 0.00333 0.00360 1.93424 D22 -2.33235 0.00166 0.00940 0.06078 0.07017 -2.26219 D23 -0.27808 0.00109 0.00977 0.06329 0.07311 -0.20497 D24 -3.01761 0.00199 0.00994 0.03006 0.04052 -2.97709 D25 0.48645 -0.00024 0.00084 0.01495 0.01615 0.50260 D26 -0.06868 0.00218 0.00824 0.04576 0.05423 -0.01445 D27 -2.84781 -0.00006 -0.00087 0.03065 0.02986 -2.81794 D28 -0.36938 0.00177 -0.00070 -0.03527 -0.03609 -0.40547 D29 -2.45622 0.00348 -0.00151 -0.06985 -0.07104 -2.52726 D30 1.83732 -0.00107 -0.00976 -0.08817 -0.09701 1.74031 D31 3.11726 -0.00051 -0.00948 -0.05002 -0.05977 3.05749 D32 1.03042 0.00120 -0.01030 -0.08460 -0.09472 0.93570 D33 -0.95923 -0.00335 -0.01855 -0.10292 -0.12069 -1.07992 D34 -1.34007 -0.00557 -0.01693 -0.03064 -0.04617 -1.38624 D35 0.79034 -0.00682 -0.01368 -0.01318 -0.02468 0.76566 D36 2.83979 -0.00367 -0.01267 -0.02116 -0.03177 2.80802 D37 -0.10353 -0.00805 0.01595 -0.03883 -0.02137 -0.12490 D38 1.80666 -0.00850 0.02071 -0.04432 -0.02314 1.78352 D39 -2.43207 -0.00754 0.01561 -0.05363 -0.03743 -2.46950 D40 0.08288 -0.00145 -0.00714 -0.09450 -0.09998 -0.01710 D41 -2.68140 -0.00307 -0.00064 0.02817 0.02721 -2.65419 D42 2.68237 0.00554 -0.01101 -0.03119 -0.03995 2.64242 D43 -0.08192 0.00392 -0.00451 0.09147 0.08724 0.00533 D44 1.65142 -0.01063 0.00133 -0.05385 -0.05349 1.59793 D45 0.11078 -0.00466 0.00396 -0.07474 -0.07107 0.03971 D46 -2.87593 -0.00486 0.00155 -0.11225 -0.11152 -2.98745 D47 -1.96431 -0.00563 -0.00394 -0.00832 -0.01199 -1.97631 D48 2.77823 0.00034 -0.00132 -0.02920 -0.02958 2.74866 D49 -0.20848 0.00014 -0.00372 -0.06671 -0.07002 -0.27850 D50 0.02915 -0.00220 0.00410 -0.08178 -0.07815 -0.04899 D51 3.10910 0.00089 -0.00513 -0.01582 -0.02128 3.08782 D52 -2.76729 -0.00382 0.01156 0.03740 0.04916 -2.71813 D53 0.31265 -0.00073 0.00233 0.10335 0.10602 0.41868 D54 -1.61279 0.00094 -0.01027 0.01962 0.01025 -1.60255 D55 -0.09168 0.00330 -0.00103 0.02258 0.02198 -0.06970 D56 2.92345 0.00315 0.00101 0.05608 0.05722 2.98067 D57 0.04052 -0.00074 -0.00190 0.03457 0.03278 0.07329 D58 -3.05253 -0.00309 0.00534 -0.01737 -0.01202 -3.06455 Item Value Threshold Converged? Maximum Force 0.018006 0.000450 NO RMS Force 0.003686 0.000300 NO Maximum Displacement 0.170236 0.001800 NO RMS Displacement 0.051690 0.001200 NO Predicted change in Energy=-5.531157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018659 -0.175560 -0.065414 2 1 0 0.081181 -0.287293 1.027393 3 6 0 1.149568 0.044621 -0.832005 4 1 0 2.142262 0.095283 -0.355840 5 6 0 1.153691 -0.304213 -2.287787 6 1 0 1.975646 0.254190 -2.821605 7 1 0 1.400763 -1.401843 -2.358871 8 6 0 -1.237324 -0.024564 -0.682969 9 1 0 -2.150709 -0.021436 -0.068397 10 6 0 -1.267739 0.326464 -2.019167 11 1 0 -2.222075 0.604657 -2.495737 12 6 0 -0.175736 -0.040330 -2.974802 13 1 0 -0.076861 0.824285 -3.709658 14 1 0 -0.488252 -0.943617 -3.568718 15 6 0 -0.433214 2.348898 -1.788231 16 6 0 0.772109 2.194222 -1.109020 17 1 0 -1.411650 2.600254 -1.374743 18 6 0 -0.086766 2.782440 -3.180569 19 1 0 0.919388 2.319762 -0.037382 20 6 0 1.859005 2.534648 -2.064157 21 8 0 1.309408 2.827041 -3.319539 22 8 0 -0.733589 3.182183 -4.132093 23 8 0 3.069690 2.614556 -1.992082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100282 0.000000 3 C 1.383870 2.170018 0.000000 4 H 2.160414 2.511524 1.102153 0.000000 5 C 2.498758 3.484392 1.496999 2.206647 0.000000 6 H 3.407502 4.324001 2.164447 2.476491 1.128000 7 H 2.945153 3.801356 2.118178 2.608321 1.127337 8 C 1.407718 2.175505 2.392541 3.397496 2.893199 9 H 2.174838 2.500554 3.388110 4.304166 3.990578 10 C 2.392488 3.387891 2.707796 3.801080 2.516591 11 H 3.396483 4.302675 3.801266 4.887337 3.502155 12 C 2.919009 4.018030 2.520958 3.500067 1.519539 13 H 3.780123 4.868289 3.223801 4.087059 2.193054 14 H 3.622155 4.677526 3.338963 4.280363 2.178440 15 C 3.089526 3.891252 2.954532 3.709933 3.131585 16 C 2.696788 3.346575 2.200000 2.617279 2.788777 17 H 3.386040 4.041872 3.658642 4.465796 3.981275 18 C 4.297100 5.211373 3.813126 4.490932 3.444302 19 H 2.653060 2.938209 2.420883 2.558348 3.464747 20 C 3.837586 4.547712 2.867356 2.991502 2.933702 21 O 4.612047 5.486660 3.735671 4.115782 3.300532 22 O 5.327119 6.270679 4.927592 5.662117 4.372442 23 O 4.561313 5.144817 3.411336 3.143907 3.503956 6 7 8 9 10 6 H 0.000000 7 H 1.813024 0.000000 8 C 3.869708 3.415413 0.000000 9 H 4.968191 4.445756 1.100900 0.000000 10 C 3.341957 3.197397 1.381872 2.169371 0.000000 11 H 4.224912 4.143638 2.156799 2.507800 1.102393 12 C 2.176846 2.172196 2.525810 3.513981 1.496745 13 H 2.307907 2.993935 3.350830 4.274911 2.126917 14 H 2.839668 2.289559 3.119826 3.983268 2.149840 15 C 3.355335 4.213924 2.738890 3.395011 2.200000 16 C 2.853975 3.858629 3.023633 3.812467 2.911678 17 H 4.367058 4.989484 2.720039 3.020928 2.367723 18 C 3.282445 4.516210 3.929512 4.669818 2.962325 19 H 3.624109 4.412638 3.250239 3.861045 3.561493 20 C 2.405789 3.974015 4.247882 5.156979 3.828136 21 O 2.703956 4.337590 4.644244 5.536800 3.819102 22 O 4.198867 5.358458 4.736395 5.365168 3.592340 23 O 2.730635 4.364781 5.218151 6.156426 4.904017 11 12 13 14 15 11 H 0.000000 12 C 2.198413 0.000000 13 H 2.474628 1.139012 0.000000 14 H 2.560192 1.125313 1.820600 0.000000 15 C 2.596722 2.680048 2.478571 3.743503 0.000000 16 C 3.662628 3.061499 3.059542 4.181466 1.392141 17 H 2.428132 3.325712 3.222973 4.269099 1.091553 18 C 3.125905 2.831658 2.028399 3.767671 1.498864 19 H 4.342106 3.923999 4.088347 5.010133 2.212658 20 C 4.535013 3.405871 3.062776 4.457763 2.316227 21 O 4.253118 3.247509 2.466773 4.184679 2.368599 22 O 3.396600 3.469167 2.483833 4.171308 2.505650 23 O 5.682969 4.306617 4.006984 5.273076 3.518873 16 17 18 19 20 16 C 0.000000 17 H 2.237023 0.000000 18 C 2.318401 2.247113 0.000000 19 H 1.088972 2.702027 3.332573 0.000000 20 C 1.486445 3.343169 2.256946 2.244298 0.000000 21 O 2.361259 3.352285 1.403781 3.343950 1.401263 22 O 3.518830 2.898514 1.218020 4.499196 3.378936 23 O 2.497069 4.523684 3.376966 2.920882 1.215457 21 22 23 21 O 0.000000 22 O 2.227152 0.000000 23 O 2.214923 4.400770 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403514 0.686864 -0.590424 2 1 0 -3.038426 1.250401 -1.290375 3 6 0 -1.441611 1.319539 0.177405 4 1 0 -1.307187 2.411419 0.110554 5 6 0 -0.954082 0.689828 1.444995 6 1 0 0.043828 1.125416 1.739653 7 1 0 -1.688459 0.972367 2.252306 8 6 0 -2.397831 -0.720339 -0.628074 9 1 0 -3.031089 -1.249256 -1.356916 10 6 0 -1.438250 -1.387401 0.109355 11 1 0 -1.302521 -2.474300 -0.015133 12 6 0 -0.849472 -0.823984 1.364802 13 1 0 0.242389 -1.147284 1.390593 14 1 0 -1.353100 -1.292497 2.255411 15 6 0 0.308364 -0.720147 -1.050005 16 6 0 0.250189 0.670630 -1.070286 17 1 0 -0.048856 -1.420123 -1.807577 18 6 0 1.491790 -1.086278 -0.206178 19 1 0 -0.159211 1.278795 -1.875512 20 6 0 1.388968 1.167807 -0.254494 21 8 0 2.081324 0.082932 0.299787 22 8 0 2.076056 -2.128085 0.032240 23 8 0 1.832037 2.265897 0.019775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2545884 0.8572123 0.6580122 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3530558980 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.438226412003E-01 A.U. after 20 cycles Convg = 0.4250D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002041153 0.005164225 -0.001402309 2 1 0.000316393 -0.000042342 -0.000601270 3 6 0.002760978 -0.013453174 -0.003491935 4 1 0.000080868 0.001810961 -0.000271227 5 6 0.000505301 0.001077567 0.003026756 6 1 -0.001720720 -0.002405065 0.001413729 7 1 0.000144643 0.001227258 -0.000533168 8 6 0.001379888 0.002055229 -0.003786259 9 1 0.000466731 -0.000610959 -0.001229190 10 6 -0.003791971 -0.011857790 -0.006703835 11 1 -0.000476403 0.000413273 0.000117867 12 6 -0.004216596 0.004375290 0.001808564 13 1 0.001872275 -0.017086052 -0.002130649 14 1 0.000207007 0.001334801 0.001871476 15 6 -0.001284731 0.011938743 0.000242805 16 6 -0.002134650 0.012613161 0.005024107 17 1 -0.000198308 -0.000233611 0.001104179 18 6 -0.007188269 0.008776243 0.006177585 19 1 0.001626343 -0.002146718 0.003238432 20 6 0.002382049 -0.005813049 0.003145938 21 8 -0.001380417 0.002947893 -0.004365899 22 8 -0.004345890 -0.000557156 -0.005655412 23 8 0.012954326 0.000471274 0.002999715 ------------------------------------------------------------------- Cartesian Forces: Max 0.017086052 RMS 0.004897863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014417939 RMS 0.003368810 Search for a local minimum. Step number 9 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.00D-03 DEPred=-5.53D-03 R= 9.04D-01 SS= 1.41D+00 RLast= 5.01D-01 DXNew= 2.4500D+00 1.5022D+00 Trust test= 9.04D-01 RLast= 5.01D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00568 0.00981 0.01316 0.01407 0.01716 Eigenvalues --- 0.01822 0.02027 0.02140 0.02245 0.02367 Eigenvalues --- 0.02590 0.02890 0.03441 0.03815 0.04562 Eigenvalues --- 0.04803 0.05428 0.06420 0.06908 0.07989 Eigenvalues --- 0.09719 0.10070 0.12490 0.12851 0.13856 Eigenvalues --- 0.14738 0.15046 0.15226 0.15700 0.15837 Eigenvalues --- 0.16463 0.17582 0.20263 0.20971 0.21120 Eigenvalues --- 0.23936 0.25218 0.27900 0.29300 0.30087 Eigenvalues --- 0.30935 0.31096 0.31771 0.32701 0.33622 Eigenvalues --- 0.33677 0.33708 0.33730 0.34130 0.34158 Eigenvalues --- 0.35189 0.36310 0.38563 0.41300 0.45187 Eigenvalues --- 0.51396 0.55174 0.65118 0.66780 0.97671 Eigenvalues --- 1.120111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.53034669D-03 EMin= 5.67620258D-03 Quartic linear search produced a step of 0.12028. Iteration 1 RMS(Cart)= 0.05447512 RMS(Int)= 0.00380750 Iteration 2 RMS(Cart)= 0.00586072 RMS(Int)= 0.00073731 Iteration 3 RMS(Cart)= 0.00004113 RMS(Int)= 0.00073714 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00073714 Iteration 1 RMS(Cart)= 0.00035555 RMS(Int)= 0.00006433 Iteration 2 RMS(Cart)= 0.00004492 RMS(Int)= 0.00006796 Iteration 3 RMS(Cart)= 0.00000702 RMS(Int)= 0.00006910 Iteration 4 RMS(Cart)= 0.00000159 RMS(Int)= 0.00006932 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00006936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07923 -0.00057 -0.00005 -0.00220 -0.00225 2.07698 R2 2.61513 -0.00311 0.00037 -0.00102 -0.00055 2.61459 R3 2.66020 0.00260 -0.00177 -0.00385 -0.00576 2.65444 R4 2.08277 0.00004 -0.00054 -0.00327 -0.00381 2.07896 R5 2.82892 -0.00539 0.00066 -0.02261 -0.02100 2.80792 R6 4.15740 -0.00237 0.00000 0.00000 0.00000 4.15740 R7 4.57481 0.00706 0.00253 0.09116 0.09550 4.67030 R8 2.13161 -0.00246 0.00099 -0.01358 -0.01255 2.11906 R9 2.13036 -0.00113 -0.00005 -0.00485 -0.00489 2.12546 R10 2.87151 0.00140 0.00049 0.01140 0.01206 2.88357 R11 4.54628 0.00228 0.01791 0.15775 0.17580 4.72209 R12 2.08040 -0.00108 0.00004 -0.00336 -0.00332 2.07708 R13 2.61136 -0.00347 0.00078 -0.00148 -0.00094 2.61042 R14 2.08322 0.00047 -0.00031 -0.00114 -0.00145 2.08177 R15 2.82844 -0.00824 -0.00121 -0.02133 -0.02260 2.80584 R16 4.15740 0.00939 0.00000 0.00000 0.00000 4.15740 R17 2.15242 -0.00680 0.00363 -0.02742 -0.02299 2.12944 R18 2.12653 -0.00212 0.00194 0.00140 0.00334 2.12987 R19 3.83312 0.01442 0.02322 0.22432 0.24799 4.08111 R20 2.63076 0.00715 0.00060 0.00675 0.00737 2.63813 R21 2.06274 0.00054 -0.00059 -0.00310 -0.00369 2.05904 R22 2.83244 0.00245 0.00073 -0.02210 -0.02174 2.81071 R23 2.05786 0.00020 -0.00035 0.00358 0.00241 2.06027 R24 2.80897 0.00472 -0.00170 -0.01040 -0.01234 2.79664 R25 2.65276 0.00730 0.00018 0.00413 0.00436 2.65712 R26 2.30172 0.00654 0.00009 0.00110 0.00119 2.30291 R27 2.64800 0.01049 -0.00140 0.01429 0.01259 2.66059 R28 2.29688 0.01311 -0.00023 0.00978 0.00955 2.30643 A1 2.11754 -0.00070 0.00033 -0.00634 -0.00621 2.11133 A2 2.09128 0.00000 0.00042 0.00399 0.00422 2.09551 A3 2.05901 0.00089 -0.00087 0.00760 0.00667 2.06568 A4 2.09906 0.00175 -0.00112 0.00372 0.00251 2.10158 A5 2.09887 -0.00235 0.00016 -0.00887 -0.00887 2.09000 A6 2.01348 0.00131 0.00064 0.01221 0.01287 2.02636 A7 1.92502 -0.00148 0.00260 0.00394 0.00650 1.93152 A8 1.86377 0.00062 -0.00066 -0.00206 -0.00267 1.86110 A9 1.97882 0.00073 -0.00078 -0.00109 -0.00209 1.97673 A10 1.86759 0.00018 0.00062 -0.01237 -0.01171 1.85587 A11 1.91515 0.00067 -0.00117 0.01265 0.01129 1.92644 A12 1.90956 -0.00075 -0.00051 -0.00238 -0.00262 1.90693 A13 2.08938 -0.00022 0.00059 0.00514 0.00579 2.09517 A14 2.06131 0.00196 -0.00127 0.00259 0.00102 2.06232 A15 2.11860 -0.00165 0.00094 -0.00584 -0.00479 2.11381 A16 2.09575 0.00154 -0.00014 0.01030 0.01006 2.10581 A17 2.14012 -0.00341 0.00166 -0.01727 -0.01517 2.12495 A18 2.00141 0.00203 -0.00062 0.01037 0.00938 2.01078 A19 1.97381 0.00318 -0.00155 0.01082 0.00893 1.98275 A20 1.92578 0.00021 0.00042 -0.00245 -0.00385 1.92193 A21 1.92005 -0.00130 -0.00222 -0.01565 -0.01707 1.90298 A22 1.86422 -0.00311 0.00688 0.02659 0.03448 1.89870 A23 1.90823 -0.00067 -0.00411 -0.03063 -0.03614 1.87209 A24 1.86808 0.00158 0.00119 0.01242 0.01421 1.88229 A25 2.17013 -0.00420 -0.00970 -0.12296 -0.13285 2.03728 A26 2.23553 -0.00112 -0.00071 -0.02576 -0.02623 2.20930 A27 1.86004 0.00155 -0.00014 0.01313 0.01309 1.87313 A28 2.08572 0.00054 0.00376 0.00860 0.01233 2.09805 A29 2.19495 0.00198 -0.00494 -0.00550 -0.01048 2.18447 A30 1.86935 0.00258 -0.00026 0.00215 0.00129 1.87063 A31 2.10255 -0.00137 -0.00122 0.01329 0.01195 2.11450 A32 1.53499 0.00667 0.00075 0.05579 0.05589 1.59088 A33 1.57079 -0.00445 0.00174 -0.02004 -0.01911 1.55168 A34 1.68670 -0.00299 -0.00573 -0.07329 -0.07766 1.60904 A35 1.90820 -0.00257 -0.00012 -0.01293 -0.01373 1.89448 A36 2.34321 0.00048 0.00225 0.01335 0.01639 2.35960 A37 2.02684 0.00208 -0.00161 0.00374 0.00088 2.02772 A38 1.91417 -0.00513 0.00122 -0.01333 -0.01269 1.90148 A39 2.35362 -0.00003 -0.00009 -0.00053 -0.00055 2.35308 A40 2.01538 0.00516 -0.00096 0.01373 0.01286 2.02824 A41 1.87001 0.00384 -0.00030 0.01496 0.01444 1.88445 D1 0.01782 -0.00128 -0.00349 -0.04836 -0.05168 -0.03386 D2 2.74320 0.00102 -0.00420 -0.02603 -0.03034 2.71286 D3 2.97160 -0.00013 -0.00420 -0.01612 -0.02024 2.95136 D4 -0.58621 0.00217 -0.00491 0.00621 0.00110 -0.58511 D5 -0.00239 -0.00019 0.00075 0.00286 0.00378 0.00138 D6 2.96334 0.00019 0.00241 0.01416 0.01648 2.97982 D7 -2.95909 -0.00124 0.00145 -0.02772 -0.02620 -2.98529 D8 0.00665 -0.00086 0.00312 -0.01642 -0.01350 -0.00686 D9 2.79372 -0.00170 0.00210 0.01581 0.01810 2.81182 D10 -1.46613 -0.00191 0.00380 0.00204 0.00607 -1.46006 D11 0.63818 -0.00197 0.00222 -0.00300 -0.00025 0.63792 D12 -0.74464 0.00065 0.00104 0.03546 0.03646 -0.70817 D13 1.27870 0.00044 0.00273 0.02169 0.02443 1.30313 D14 -2.90018 0.00037 0.00116 0.01665 0.01811 -2.88207 D15 -0.14396 0.00008 0.00214 0.00358 0.00530 -0.13865 D16 1.94280 -0.00161 0.01015 0.04301 0.05309 1.99590 D17 -2.28316 -0.00034 0.01050 0.04720 0.05782 -2.22534 D18 -2.30491 0.00098 0.00020 -0.01041 -0.01040 -2.31531 D19 -0.21815 -0.00071 0.00821 0.02902 0.03739 -0.18076 D20 1.83907 0.00056 0.00856 0.03321 0.04212 1.88119 D21 1.93424 0.00081 0.00043 -0.00138 -0.00120 1.93304 D22 -2.26219 -0.00088 0.00844 0.03805 0.04659 -2.21560 D23 -0.20497 0.00040 0.00879 0.04224 0.05132 -0.15365 D24 -2.97709 0.00000 0.00487 0.03236 0.03780 -2.93929 D25 0.50260 -0.00099 0.00194 0.01813 0.02043 0.52303 D26 -0.01445 0.00054 0.00652 0.04503 0.05178 0.03733 D27 -2.81794 -0.00045 0.00359 0.03080 0.03440 -2.78354 D28 -0.40547 0.00110 -0.00434 -0.01263 -0.01698 -0.42245 D29 -2.52726 0.00100 -0.00854 -0.03448 -0.04253 -2.56979 D30 1.74031 0.00115 -0.01167 -0.04783 -0.05857 1.68173 D31 3.05749 0.00018 -0.00719 -0.02650 -0.03392 3.02358 D32 0.93570 0.00008 -0.01139 -0.04835 -0.05947 0.87623 D33 -1.07992 0.00023 -0.01452 -0.06171 -0.07551 -1.15543 D34 -1.38624 -0.00087 -0.00555 -0.06600 -0.06833 -1.45457 D35 0.76566 0.00117 -0.00297 -0.03716 -0.03680 0.72886 D36 2.80802 -0.00038 -0.00382 -0.05321 -0.05405 2.75397 D37 -0.12490 0.00162 -0.00257 0.08455 0.08311 -0.04179 D38 1.78352 -0.00087 -0.00278 0.07167 0.06889 1.85241 D39 -2.46950 0.00047 -0.00450 0.06862 0.06608 -2.40342 D40 -0.01710 0.00256 -0.01203 -0.00608 -0.01791 -0.03501 D41 -2.65419 -0.00342 0.00327 -0.03036 -0.02765 -2.68184 D42 2.64242 0.00501 -0.00480 -0.01013 -0.01393 2.62849 D43 0.00533 -0.00096 0.01049 -0.03441 -0.02366 -0.01833 D44 1.59793 -0.00335 -0.00643 0.00010 -0.00860 1.58933 D45 0.03971 -0.00108 -0.00855 0.00124 -0.00775 0.03196 D46 -2.98745 -0.00096 -0.01341 -0.04671 -0.06105 -3.04850 D47 -1.97631 -0.00173 -0.00144 -0.01504 -0.01769 -1.99399 D48 2.74866 0.00054 -0.00356 -0.01390 -0.01683 2.73183 D49 -0.27850 0.00066 -0.00842 -0.06185 -0.07013 -0.34863 D50 -0.04899 0.00287 -0.00940 0.05806 0.04790 -0.00110 D51 3.08782 0.00208 -0.00256 0.02297 0.02046 3.10828 D52 -2.71813 -0.00380 0.00591 0.04160 0.04624 -2.67189 D53 0.41868 -0.00459 0.01275 0.00651 0.01881 0.43749 D54 -1.60255 -0.00287 0.00123 -0.01804 -0.01548 -1.61803 D55 -0.06970 0.00267 0.00264 0.03422 0.03724 -0.03246 D56 2.98067 0.00253 0.00688 0.07341 0.08047 3.06114 D57 0.07329 -0.00341 0.00394 -0.05596 -0.05204 0.02125 D58 -3.06455 -0.00277 -0.00145 -0.02838 -0.03033 -3.09488 Item Value Threshold Converged? Maximum Force 0.013112 0.000450 NO RMS Force 0.003256 0.000300 NO Maximum Displacement 0.211813 0.001800 NO RMS Displacement 0.058365 0.001200 NO Predicted change in Energy=-4.604580D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005199 -0.133715 -0.105977 2 1 0 0.059905 -0.246856 0.985904 3 6 0 1.149374 0.056544 -0.860272 4 1 0 2.132555 0.129326 -0.372050 5 6 0 1.158984 -0.328864 -2.295274 6 1 0 1.996065 0.183995 -2.837231 7 1 0 1.386348 -1.429797 -2.331438 8 6 0 -1.241463 0.010930 -0.736859 9 1 0 -2.163850 0.012449 -0.139098 10 6 0 -1.259055 0.344150 -2.077325 11 1 0 -2.196269 0.652962 -2.567063 12 6 0 -0.169336 -0.065879 -2.998726 13 1 0 -0.040310 0.730569 -3.785371 14 1 0 -0.505170 -1.009916 -3.514787 15 6 0 -0.416440 2.345105 -1.722103 16 6 0 0.809867 2.220363 -1.066715 17 1 0 -1.378304 2.570824 -1.262656 18 6 0 -0.131678 2.781544 -3.115185 19 1 0 0.968110 2.365488 0.002180 20 6 0 1.866115 2.551650 -2.048926 21 8 0 1.261920 2.869280 -3.280312 22 8 0 -0.808503 3.113352 -4.072743 23 8 0 3.083392 2.631146 -2.009364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099090 0.000000 3 C 1.383581 2.165031 0.000000 4 H 2.160006 2.506277 1.100137 0.000000 5 C 2.482403 3.461333 1.485888 2.203763 0.000000 6 H 3.394736 4.307052 2.154413 2.469562 1.121359 7 H 2.922341 3.763449 2.104684 2.612831 1.124747 8 C 1.404671 2.174379 2.394455 3.395747 2.882059 9 H 2.174221 2.505585 3.391090 4.304303 3.975779 10 C 2.390168 3.387081 2.713755 3.802253 2.519397 11 H 3.394446 4.303902 3.802917 4.881700 3.506504 12 C 2.898802 3.995319 2.515346 3.498032 1.525922 13 H 3.779814 4.871392 3.228911 4.090672 2.186571 14 H 3.556429 4.599759 3.304739 4.258199 2.172660 15 C 2.989011 3.778686 2.903797 3.637265 3.156041 16 C 2.666869 3.295885 2.199999 2.569922 2.851280 17 H 3.250618 3.881210 3.587851 4.368092 3.989025 18 C 4.191992 5.101651 3.761828 4.436868 3.465934 19 H 2.680468 2.935454 2.471417 2.548803 3.546020 20 C 3.801216 4.506021 2.855201 2.958134 2.976253 21 O 4.546837 5.418094 3.712243 4.089418 3.347987 22 O 5.190451 6.134740 4.847404 5.590113 4.345025 23 O 4.554405 5.137703 3.418978 3.137514 3.542139 6 7 8 9 10 6 H 0.000000 7 H 1.797750 0.000000 8 C 3.863043 3.394667 0.000000 9 H 4.961274 4.414786 1.099144 0.000000 10 C 3.346477 3.195249 1.381374 2.164579 0.000000 11 H 4.227124 4.150729 2.161830 2.511239 1.101625 12 C 2.185744 2.173867 2.504276 3.487361 1.484786 13 H 2.311825 2.969252 3.354709 4.280236 2.133560 14 H 2.853188 2.270343 3.049777 3.897656 2.113796 15 C 3.425505 4.227436 2.664534 3.316720 2.200000 16 C 2.947641 3.905832 3.032878 3.818160 2.970176 17 H 4.422963 4.979012 2.616915 2.902542 2.374022 18 C 3.369244 4.544673 3.816328 4.544745 2.879066 19 H 3.725299 4.474916 3.312451 3.919939 3.656557 20 C 2.498820 4.020187 4.223011 5.131823 3.826297 21 O 2.818873 4.404305 4.572335 5.455695 3.765471 22 O 4.239483 5.337576 4.576090 5.189039 3.442843 23 O 2.802889 4.413042 5.214323 6.155406 4.908341 11 12 13 14 15 11 H 0.000000 12 C 2.193518 0.000000 13 H 2.477590 1.126849 0.000000 14 H 2.554047 1.127080 1.821702 0.000000 15 C 2.597131 2.739282 2.646748 3.804964 0.000000 16 C 3.707376 3.149350 3.214557 4.261113 1.396038 17 H 2.459418 3.380495 3.397184 4.319277 1.089598 18 C 3.015598 2.850053 2.159629 3.830711 1.487362 19 H 4.421204 4.026259 4.246812 5.092441 2.211458 20 C 4.514027 3.449150 3.156903 4.522886 2.315066 21 O 4.168915 3.277643 2.554403 4.269162 2.349397 22 O 3.201013 3.416073 2.519992 4.171890 2.503881 23 O 5.665603 4.339702 4.064961 5.329297 3.523232 16 17 18 19 20 16 C 0.000000 17 H 2.224704 0.000000 18 C 2.323286 2.242843 0.000000 19 H 1.090247 2.673506 3.331756 0.000000 20 C 1.479916 3.338390 2.276166 2.246799 0.000000 21 O 2.350629 3.336284 1.406086 3.333899 1.407925 22 O 3.528846 2.918149 1.218649 4.507843 3.400724 23 O 2.495245 4.524151 3.403253 2.931092 1.220511 21 22 23 21 O 0.000000 22 O 2.230284 0.000000 23 O 2.233781 4.431354 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.310701 -0.751585 -0.634901 2 1 0 2.909961 -1.334170 -1.348680 3 6 0 1.366960 -1.364955 0.169726 4 1 0 1.179564 -2.445600 0.083756 5 6 0 0.971164 -0.733037 1.454984 6 1 0 -0.009855 -1.142579 1.811806 7 1 0 1.739016 -1.043113 2.216109 8 6 0 2.355285 0.652160 -0.659657 9 1 0 2.988634 1.169773 -1.393866 10 6 0 1.447485 1.347067 0.115713 11 1 0 1.315343 2.433274 -0.011844 12 6 0 0.917438 0.790380 1.386044 13 1 0 -0.142312 1.147501 1.524542 14 1 0 1.538420 1.218338 2.223625 15 6 0 -0.276231 0.678993 -1.076966 16 6 0 -0.317050 -0.716399 -1.088640 17 1 0 0.127456 1.323409 -1.857342 18 6 0 -1.404023 1.147945 -0.228194 19 1 0 0.028248 -1.347782 -1.907642 20 6 0 -1.450136 -1.127754 -0.230122 21 8 0 -2.073702 0.023897 0.286711 22 8 0 -1.878712 2.233669 0.056374 23 8 0 -1.948090 -2.197059 0.083366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2321590 0.8737632 0.6687321 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7033812330 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.481629941493E-01 A.U. after 19 cycles Convg = 0.4130D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001350020 0.000275143 0.002368166 2 1 -0.000224195 0.000940704 0.000572401 3 6 0.002850158 -0.007243875 0.003701204 4 1 0.001653890 0.000216279 0.000380728 5 6 -0.002955487 0.000954835 -0.002753841 6 1 0.000088615 0.001595042 -0.000763029 7 1 0.000077176 -0.001301140 -0.000822933 8 6 -0.000771773 -0.000801683 -0.000782790 9 1 -0.000238757 0.000150420 0.000226176 10 6 -0.004667360 -0.004936272 -0.001848392 11 1 -0.001144259 0.000027682 0.000014178 12 6 0.003454696 -0.004004525 0.000245449 13 1 0.001089291 -0.008197222 -0.003278490 14 1 0.001312920 0.001586950 -0.001027414 15 6 -0.004349799 0.011973251 0.003334334 16 6 -0.006870807 0.004963917 0.004324061 17 1 -0.002078553 0.001016031 0.001299300 18 6 -0.000583761 0.005186748 0.003053682 19 1 0.002254875 -0.003562652 0.002096414 20 6 0.008142648 0.000582915 -0.001866087 21 8 0.004634140 0.001279521 -0.004315299 22 8 -0.002939459 0.000034382 -0.003529095 23 8 -0.000084220 -0.000736449 -0.000628724 ------------------------------------------------------------------- Cartesian Forces: Max 0.011973251 RMS 0.003269702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009766836 RMS 0.002284394 Search for a local minimum. Step number 10 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -4.34D-03 DEPred=-4.60D-03 R= 9.43D-01 SS= 1.41D+00 RLast= 4.85D-01 DXNew= 2.5264D+00 1.4538D+00 Trust test= 9.43D-01 RLast= 4.85D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00694 0.00983 0.01317 0.01440 0.01725 Eigenvalues --- 0.01799 0.02039 0.02127 0.02270 0.02351 Eigenvalues --- 0.02556 0.02908 0.03370 0.03856 0.04501 Eigenvalues --- 0.04811 0.05369 0.06531 0.06897 0.07873 Eigenvalues --- 0.09673 0.09910 0.12171 0.12932 0.14177 Eigenvalues --- 0.14890 0.14975 0.15165 0.15760 0.15886 Eigenvalues --- 0.16548 0.17808 0.20228 0.20956 0.21321 Eigenvalues --- 0.24171 0.25429 0.27812 0.29342 0.30057 Eigenvalues --- 0.30921 0.31126 0.31519 0.32397 0.33598 Eigenvalues --- 0.33665 0.33709 0.33730 0.34070 0.34348 Eigenvalues --- 0.35556 0.37893 0.38423 0.41996 0.45013 Eigenvalues --- 0.51355 0.55595 0.62402 0.65725 0.98601 Eigenvalues --- 1.078051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.38144874D-03 EMin= 6.93701983D-03 Quartic linear search produced a step of 0.16764. Iteration 1 RMS(Cart)= 0.02649238 RMS(Int)= 0.00044370 Iteration 2 RMS(Cart)= 0.00071117 RMS(Int)= 0.00015850 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00015850 Iteration 1 RMS(Cart)= 0.00009834 RMS(Int)= 0.00001863 Iteration 2 RMS(Cart)= 0.00001765 RMS(Int)= 0.00002002 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00002070 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00002089 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00002094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07698 0.00046 -0.00038 0.00180 0.00142 2.07840 R2 2.61459 0.00139 -0.00009 0.00696 0.00689 2.62148 R3 2.65444 0.00372 -0.00097 0.01155 0.01059 2.66504 R4 2.07896 0.00166 -0.00064 0.00485 0.00421 2.08317 R5 2.80792 0.00445 -0.00352 0.01105 0.00781 2.81573 R6 4.15740 0.00477 0.00000 0.00000 0.00000 4.15740 R7 4.67030 0.00227 0.01601 -0.02141 -0.00475 4.66555 R8 2.11906 0.00079 -0.00210 0.00200 -0.00010 2.11896 R9 2.12546 0.00132 -0.00082 0.00350 0.00268 2.12814 R10 2.88357 -0.00087 0.00202 -0.00175 0.00042 2.88399 R11 4.72209 -0.00154 0.02947 0.04433 0.07383 4.79591 R12 2.07708 0.00032 -0.00056 0.00076 0.00020 2.07728 R13 2.61042 0.00224 -0.00016 0.00635 0.00618 2.61660 R14 2.08177 0.00097 -0.00024 0.00445 0.00420 2.08597 R15 2.80584 0.00232 -0.00379 0.00925 0.00543 2.81127 R16 4.15740 0.00680 0.00000 0.00000 0.00000 4.15740 R17 2.12944 0.00074 -0.00385 -0.00512 -0.00868 2.12076 R18 2.12987 -0.00125 0.00056 -0.00077 -0.00021 2.12966 R19 4.08111 0.00977 0.04157 0.11568 0.15732 4.23843 R20 2.63813 0.00366 0.00123 0.00819 0.00934 2.64747 R21 2.05904 0.00259 -0.00062 0.00366 0.00304 2.06208 R22 2.81071 0.00382 -0.00364 0.00929 0.00545 2.81616 R23 2.06027 0.00088 0.00040 0.00673 0.00683 2.06710 R24 2.79664 0.00935 -0.00207 0.01901 0.01689 2.81353 R25 2.65712 0.00541 0.00073 0.00866 0.00937 2.66649 R26 2.30291 0.00441 0.00020 0.00124 0.00144 2.30436 R27 2.66059 0.00359 0.00211 -0.00038 0.00163 2.66222 R28 2.30643 -0.00015 0.00160 -0.00138 0.00022 2.30665 A1 2.11133 0.00046 -0.00104 0.00098 -0.00009 2.11125 A2 2.09551 0.00011 0.00071 0.00048 0.00116 2.09667 A3 2.06568 -0.00057 0.00112 -0.00269 -0.00159 2.06409 A4 2.10158 0.00100 0.00042 0.00288 0.00327 2.10485 A5 2.09000 -0.00140 -0.00149 0.00086 -0.00077 2.08923 A6 2.02636 0.00062 0.00216 0.00137 0.00352 2.02988 A7 1.93152 -0.00023 0.00109 0.00991 0.01102 1.94254 A8 1.86110 0.00021 -0.00045 0.00229 0.00179 1.86290 A9 1.97673 0.00193 -0.00035 0.00158 0.00122 1.97796 A10 1.85587 0.00022 -0.00196 -0.00325 -0.00524 1.85063 A11 1.92644 -0.00121 0.00189 -0.00424 -0.00242 1.92402 A12 1.90693 -0.00099 -0.00044 -0.00666 -0.00708 1.89986 A13 2.09517 -0.00069 0.00097 0.00132 0.00230 2.09747 A14 2.06232 0.00129 0.00017 -0.00048 -0.00034 2.06198 A15 2.11381 -0.00064 -0.00080 -0.00141 -0.00221 2.11160 A16 2.10581 0.00021 0.00169 -0.00402 -0.00239 2.10341 A17 2.12495 -0.00109 -0.00254 -0.00739 -0.01001 2.11494 A18 2.01078 0.00096 0.00157 0.00492 0.00640 2.01718 A19 1.98275 0.00011 0.00150 0.00180 0.00302 1.98577 A20 1.92193 -0.00146 -0.00065 0.00119 0.00052 1.92245 A21 1.90298 -0.00046 -0.00286 -0.00321 -0.00599 1.89699 A22 1.89870 0.00081 0.00578 0.00380 0.00965 1.90835 A23 1.87209 0.00105 -0.00606 0.00914 0.00304 1.87513 A24 1.88229 0.00002 0.00238 -0.01347 -0.01116 1.87114 A25 2.03728 0.00046 -0.02227 -0.03790 -0.05993 1.97735 A26 2.20930 0.00116 -0.00440 0.00202 -0.00237 2.20694 A27 1.87313 -0.00071 0.00219 -0.00749 -0.00540 1.86773 A28 2.09805 0.00090 0.00207 0.01265 0.01478 2.11283 A29 2.18447 0.00248 -0.00176 0.00795 0.00624 2.19070 A30 1.87063 -0.00028 0.00022 0.00129 0.00158 1.87222 A31 2.11450 -0.00105 0.00200 -0.00437 -0.00243 2.11207 A32 1.59088 0.00229 0.00937 0.01455 0.02358 1.61446 A33 1.55168 -0.00422 -0.00320 0.00538 0.00201 1.55369 A34 1.60904 0.00117 -0.01302 -0.03723 -0.04992 1.55912 A35 1.89448 0.00245 -0.00230 0.00943 0.00696 1.90143 A36 2.35960 -0.00314 0.00275 -0.00114 0.00161 2.36121 A37 2.02772 0.00069 0.00015 -0.00703 -0.00740 2.02032 A38 1.90148 0.00020 -0.00213 0.00199 -0.00046 1.90102 A39 2.35308 0.00037 -0.00009 0.00254 0.00211 2.35518 A40 2.02824 -0.00051 0.00216 -0.00320 -0.00139 2.02685 A41 1.88445 -0.00158 0.00242 -0.00473 -0.00224 1.88221 D1 -0.03386 0.00046 -0.00866 -0.00311 -0.01175 -0.04561 D2 2.71286 0.00121 -0.00509 0.01199 0.00690 2.71977 D3 2.95136 0.00053 -0.00339 -0.01199 -0.01533 2.93602 D4 -0.58511 0.00128 0.00019 0.00311 0.00332 -0.58179 D5 0.00138 0.00010 0.00063 -0.01248 -0.01183 -0.01045 D6 2.97982 -0.00026 0.00276 -0.01653 -0.01375 2.96607 D7 -2.98529 -0.00001 -0.00439 -0.00374 -0.00817 -2.99346 D8 -0.00686 -0.00036 -0.00226 -0.00779 -0.01009 -0.01694 D9 2.81182 -0.00068 0.00303 -0.00846 -0.00537 2.80645 D10 -1.46006 -0.00043 0.00102 -0.00599 -0.00493 -1.46499 D11 0.63792 -0.00036 -0.00004 -0.01178 -0.01178 0.62614 D12 -0.70817 0.00014 0.00611 0.00636 0.01250 -0.69567 D13 1.30313 0.00040 0.00410 0.00882 0.01294 1.31607 D14 -2.88207 0.00047 0.00304 0.00303 0.00609 -2.87598 D15 -0.13865 -0.00008 0.00089 0.02485 0.02575 -0.11291 D16 1.99590 -0.00005 0.00890 0.03196 0.04092 2.03682 D17 -2.22534 -0.00115 0.00969 0.01435 0.02415 -2.20119 D18 -2.31531 -0.00028 -0.00174 0.01388 0.01213 -2.30317 D19 -0.18076 -0.00025 0.00627 0.02099 0.02731 -0.15345 D20 1.88119 -0.00136 0.00706 0.00338 0.01054 1.89173 D21 1.93304 0.00074 -0.00020 0.02420 0.02396 1.95700 D22 -2.21560 0.00077 0.00781 0.03131 0.03914 -2.17646 D23 -0.15365 -0.00034 0.00860 0.01370 0.02237 -0.13128 D24 -2.93929 0.00055 0.00634 -0.00128 0.00510 -2.93419 D25 0.52303 0.00006 0.00343 0.02216 0.02552 0.54855 D26 0.03733 0.00019 0.00868 -0.00511 0.00360 0.04093 D27 -2.78354 -0.00030 0.00577 0.01833 0.02403 -2.75951 D28 -0.42245 0.00037 -0.00285 -0.03112 -0.03389 -0.45634 D29 -2.56979 0.00158 -0.00713 -0.03672 -0.04395 -2.61374 D30 1.68173 0.00058 -0.00982 -0.02771 -0.03744 1.64429 D31 3.02358 0.00001 -0.00569 -0.00747 -0.01308 3.01049 D32 0.87623 0.00123 -0.00997 -0.01307 -0.02314 0.85309 D33 -1.15543 0.00022 -0.01266 -0.00407 -0.01663 -1.17206 D34 -1.45457 -0.00179 -0.01145 0.00445 -0.00655 -1.46112 D35 0.72886 -0.00208 -0.00617 0.01013 0.00434 0.73320 D36 2.75397 -0.00041 -0.00906 0.01567 0.00693 2.76090 D37 -0.04179 -0.00547 0.01393 -0.03426 -0.02023 -0.06202 D38 1.85241 -0.00311 0.01155 -0.02495 -0.01341 1.83900 D39 -2.40342 -0.00257 0.01108 -0.03171 -0.02012 -2.42354 D40 -0.03501 0.00082 -0.00300 0.01000 0.00719 -0.02782 D41 -2.68184 -0.00103 -0.00463 0.00187 -0.00286 -2.68469 D42 2.62849 0.00389 -0.00233 0.02868 0.02665 2.65514 D43 -0.01833 0.00203 -0.00397 0.02054 0.01661 -0.00172 D44 1.58933 -0.00596 -0.00144 -0.00793 -0.00971 1.57961 D45 0.03196 -0.00231 -0.00130 -0.01863 -0.02003 0.01193 D46 -3.04850 -0.00229 -0.01023 -0.04628 -0.05676 -3.10526 D47 -1.99399 -0.00301 -0.00296 0.00634 0.00329 -1.99070 D48 2.73183 0.00064 -0.00282 -0.00436 -0.00703 2.72480 D49 -0.34863 0.00066 -0.01176 -0.03201 -0.04375 -0.39239 D50 -0.00110 -0.00107 0.00803 -0.01580 -0.00793 -0.00903 D51 3.10828 0.00128 0.00343 0.03948 0.04301 -3.13189 D52 -2.67189 -0.00403 0.00775 -0.02767 -0.02032 -2.69221 D53 0.43749 -0.00168 0.00315 0.02761 0.03062 0.46811 D54 -1.61803 0.00068 -0.00260 -0.00845 -0.01060 -1.62863 D55 -0.03246 0.00164 0.00624 0.00856 0.01492 -0.01754 D56 3.06114 0.00146 0.01349 0.03037 0.04384 3.10498 D57 0.02125 -0.00044 -0.00872 0.00392 -0.00479 0.01646 D58 -3.09488 -0.00231 -0.00508 -0.03988 -0.04502 -3.13989 Item Value Threshold Converged? Maximum Force 0.009504 0.000450 NO RMS Force 0.002161 0.000300 NO Maximum Displacement 0.109028 0.001800 NO RMS Displacement 0.026727 0.001200 NO Predicted change in Energy=-1.356435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018616 -0.117076 -0.113715 2 1 0 0.076547 -0.216841 0.980060 3 6 0 1.163785 0.063017 -0.875660 4 1 0 2.150749 0.152309 -0.392815 5 6 0 1.164857 -0.333401 -2.311977 6 1 0 1.995083 0.170071 -2.872844 7 1 0 1.391825 -1.435994 -2.343916 8 6 0 -1.233706 0.026523 -0.746129 9 1 0 -2.156931 0.029415 -0.149470 10 6 0 -1.252348 0.359934 -2.089901 11 1 0 -2.192362 0.672539 -2.576870 12 6 0 -0.169921 -0.084262 -3.008692 13 1 0 -0.043276 0.672874 -3.827330 14 1 0 -0.509762 -1.044016 -3.491850 15 6 0 -0.438775 2.366821 -1.701949 16 6 0 0.788445 2.224420 -1.041345 17 1 0 -1.400871 2.594875 -1.240325 18 6 0 -0.135836 2.791780 -3.097825 19 1 0 0.949764 2.348458 0.033423 20 6 0 1.859031 2.556901 -2.021136 21 8 0 1.263449 2.881744 -3.255818 22 8 0 -0.799671 3.085082 -4.077756 23 8 0 3.078763 2.589476 -1.987551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099842 0.000000 3 C 1.387229 2.168894 0.000000 4 H 2.167130 2.514631 1.102365 0.000000 5 C 2.488578 3.469224 1.490019 2.211579 0.000000 6 H 3.406122 4.321498 2.165932 2.484973 1.121308 7 H 2.932413 3.776918 2.110643 2.627826 1.126164 8 C 1.410276 2.180761 2.401265 3.405171 2.886959 9 H 2.180766 2.514936 3.399358 4.316297 3.980245 10 C 2.397540 3.394598 2.720338 3.808448 2.524463 11 H 3.402799 4.311693 3.811739 4.889104 3.514684 12 C 2.901295 3.998558 2.519978 3.504894 1.526144 13 H 3.797207 4.890495 3.246733 4.108603 2.183682 14 H 3.542625 4.585407 3.297079 4.255999 2.168276 15 C 2.983527 3.759526 2.925485 3.650140 3.199214 16 C 2.633578 3.248481 2.199999 2.563222 2.880737 17 H 3.261728 3.875387 3.622257 4.392995 4.038094 18 C 4.170157 5.072086 3.751424 4.417279 3.475071 19 H 2.639610 2.870433 2.468902 2.539117 3.569249 20 C 3.765040 4.458482 2.831067 2.918662 2.986690 21 O 4.518333 5.380764 3.690570 4.053875 3.352270 22 O 5.161107 6.103437 4.820939 5.557420 4.320113 23 O 4.494573 5.069066 3.359530 3.056825 3.508775 6 7 8 9 10 6 H 0.000000 7 H 1.795308 0.000000 8 C 3.868928 3.403717 0.000000 9 H 4.967471 4.422294 1.099252 0.000000 10 C 3.345872 3.206483 1.384643 2.166284 0.000000 11 H 4.227857 4.164922 2.165172 2.511401 1.103850 12 C 2.184120 2.169828 2.502619 3.483717 1.487661 13 H 2.306245 2.950822 3.365812 4.290481 2.139729 14 H 2.851565 2.255533 3.034655 3.877747 2.118483 15 C 3.481432 4.269030 2.650001 3.290246 2.200000 16 C 3.005115 3.931843 3.001166 3.780043 2.956453 17 H 4.480770 5.026427 2.620803 2.888456 2.395579 18 C 3.385970 4.558091 3.792419 4.517553 2.859437 19 H 3.779477 4.491018 3.281254 3.881104 3.648566 20 C 2.537888 4.033073 4.194458 5.100909 3.809471 21 O 2.834630 4.414851 4.548253 5.429933 3.748082 22 O 4.214232 5.314977 4.543446 5.158554 3.403367 23 O 2.794929 4.379174 5.167906 6.111051 4.872356 11 12 13 14 15 11 H 0.000000 12 C 2.202155 0.000000 13 H 2.486407 1.122257 0.000000 14 H 2.571944 1.126970 1.810488 0.000000 15 C 2.590588 2.790639 2.746474 3.852608 0.000000 16 C 3.694777 3.181027 3.295568 4.286372 1.400979 17 H 2.471474 3.438043 3.497105 4.370923 1.091208 18 C 2.998645 2.877624 2.242879 3.874068 1.490246 19 H 4.415347 4.052935 4.324248 5.105550 2.222587 20 C 4.502604 3.473853 3.229655 4.554205 2.327643 21 O 4.157425 3.303454 2.629309 4.314114 2.361614 22 O 3.164270 3.403560 2.540393 4.180524 2.508107 23 O 5.639743 4.329613 4.099424 5.323785 3.536130 16 17 18 19 20 16 C 0.000000 17 H 2.229335 0.000000 18 C 2.324931 2.255968 0.000000 19 H 1.093862 2.684891 3.343617 0.000000 20 C 1.488855 3.352323 2.279018 2.256419 0.000000 21 O 2.358304 3.353074 1.411047 3.346923 1.408787 22 O 3.533078 2.941557 1.219412 4.528237 3.402552 23 O 2.504822 4.541530 3.406946 2.945346 1.220629 21 22 23 21 O 0.000000 22 O 2.230110 0.000000 23 O 2.233671 4.433603 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283297 -0.755611 -0.643599 2 1 0 2.867959 -1.341267 -1.368051 3 6 0 1.348318 -1.366453 0.179257 4 1 0 1.143840 -2.446122 0.091427 5 6 0 0.970631 -0.725808 1.470412 6 1 0 -0.007327 -1.121269 1.850595 7 1 0 1.746325 -1.036154 2.225548 8 6 0 2.329298 0.653649 -0.671002 9 1 0 2.957029 1.171744 -1.409843 10 6 0 1.424133 1.351952 0.110204 11 1 0 1.290157 2.439439 -0.023617 12 6 0 0.932465 0.798255 1.400483 13 1 0 -0.109986 1.167953 1.590429 14 1 0 1.587695 1.213781 2.217840 15 6 0 -0.284018 0.691431 -1.108785 16 6 0 -0.308074 -0.709340 -1.110922 17 1 0 0.114333 1.334168 -1.895514 18 6 0 -1.406285 1.145470 -0.239764 19 1 0 0.051400 -1.349860 -1.921506 20 6 0 -1.441306 -1.133276 -0.243310 21 8 0 -2.073034 0.013872 0.275972 22 8 0 -1.864915 2.226385 0.089249 23 8 0 -1.903575 -2.207010 0.107885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191445 0.8808957 0.6755230 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5708636338 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.497246708787E-01 A.U. after 14 cycles Convg = 0.9547D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001714911 0.000084346 -0.002989566 2 1 -0.000438017 0.000806818 -0.000414894 3 6 -0.000397176 -0.006585439 0.002438980 4 1 0.000042066 -0.000600456 -0.000529995 5 6 -0.003601680 0.000631344 0.000460554 6 1 0.000104046 0.002447956 0.000569233 7 1 0.000232057 -0.000504584 0.000027081 8 6 0.004925078 -0.001000285 0.000016006 9 1 0.000402455 0.000392690 0.000381332 10 6 -0.003475872 -0.006490652 -0.000054043 11 1 0.000677016 -0.000461760 0.000342253 12 6 0.002042126 -0.003031140 0.002552010 13 1 0.000944276 -0.003449691 -0.003298515 14 1 0.000241372 0.001169358 -0.000519083 15 6 0.003943560 0.009448434 0.001140523 16 6 -0.003716566 0.008863420 -0.000365002 17 1 -0.000663104 0.000609307 -0.000272535 18 6 0.000986006 0.002901584 0.002503564 19 1 0.001296593 -0.002878812 -0.001036325 20 6 0.001413178 -0.003906544 -0.000822536 21 8 -0.000238094 0.000450603 0.000629228 22 8 -0.002127254 0.000316901 -0.001315250 23 8 -0.000877156 0.000786602 0.000556981 ------------------------------------------------------------------- Cartesian Forces: Max 0.009448434 RMS 0.002587762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007177797 RMS 0.001375353 Search for a local minimum. Step number 11 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.56D-03 DEPred=-1.36D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 2.63D-01 DXNew= 2.5264D+00 7.8842D-01 Trust test= 1.15D+00 RLast= 2.63D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00699 0.00984 0.01300 0.01457 0.01727 Eigenvalues --- 0.01795 0.02005 0.02138 0.02272 0.02328 Eigenvalues --- 0.02494 0.02856 0.03166 0.03859 0.04329 Eigenvalues --- 0.04805 0.05287 0.06537 0.06925 0.07730 Eigenvalues --- 0.09519 0.09873 0.11733 0.13004 0.14106 Eigenvalues --- 0.14760 0.14941 0.15095 0.15750 0.15879 Eigenvalues --- 0.16811 0.17605 0.20118 0.21146 0.21242 Eigenvalues --- 0.24161 0.25447 0.27507 0.29441 0.29973 Eigenvalues --- 0.30903 0.31090 0.31399 0.32511 0.33634 Eigenvalues --- 0.33693 0.33706 0.33788 0.34069 0.34394 Eigenvalues --- 0.36078 0.37182 0.41096 0.43349 0.45516 Eigenvalues --- 0.51450 0.57887 0.60577 0.64711 0.97851 Eigenvalues --- 1.073631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.91413710D-04 EMin= 6.99300042D-03 Quartic linear search produced a step of 0.29848. Iteration 1 RMS(Cart)= 0.01893745 RMS(Int)= 0.00028125 Iteration 2 RMS(Cart)= 0.00046978 RMS(Int)= 0.00013090 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013090 Iteration 1 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07840 -0.00051 0.00042 -0.00176 -0.00133 2.07707 R2 2.62148 -0.00293 0.00206 -0.00527 -0.00316 2.61832 R3 2.66504 -0.00461 0.00316 -0.01467 -0.01148 2.65356 R4 2.08317 -0.00024 0.00126 -0.00074 0.00051 2.08368 R5 2.81573 -0.00055 0.00233 -0.00496 -0.00256 2.81317 R6 4.15740 0.00654 0.00000 0.00000 0.00000 4.15740 R7 4.66555 0.00037 -0.00142 -0.04131 -0.04262 4.62293 R8 2.11896 0.00046 -0.00003 0.00009 0.00005 2.11901 R9 2.12814 0.00054 0.00080 0.00189 0.00269 2.13083 R10 2.88399 -0.00220 0.00013 -0.00865 -0.00853 2.87546 R11 4.79591 -0.00201 0.02204 0.00244 0.02442 4.82033 R12 2.07728 -0.00013 0.00006 -0.00080 -0.00074 2.07655 R13 2.61660 -0.00105 0.00184 -0.00164 0.00017 2.61677 R14 2.08597 -0.00086 0.00126 -0.00245 -0.00120 2.08478 R15 2.81127 -0.00027 0.00162 0.00036 0.00193 2.81321 R16 4.15740 0.00718 0.00000 0.00000 0.00000 4.15740 R17 2.12076 0.00292 -0.00259 0.00256 0.00006 2.12081 R18 2.12966 -0.00085 -0.00006 -0.00288 -0.00294 2.12672 R19 4.23843 0.00519 0.04696 0.07649 0.12356 4.36199 R20 2.64747 -0.00112 0.00279 -0.00119 0.00159 2.64905 R21 2.06208 0.00060 0.00091 0.00102 0.00193 2.06401 R22 2.81616 -0.00159 0.00163 -0.00843 -0.00699 2.80917 R23 2.06710 -0.00132 0.00204 -0.00047 0.00152 2.06862 R24 2.81353 -0.00016 0.00504 -0.00246 0.00272 2.81625 R25 2.66649 -0.00014 0.00280 -0.00045 0.00226 2.66875 R26 2.30436 0.00229 0.00043 0.00179 0.00222 2.30658 R27 2.66222 0.00032 0.00049 0.00001 0.00058 2.66280 R28 2.30665 -0.00084 0.00007 -0.00096 -0.00090 2.30576 A1 2.11125 0.00030 -0.00003 0.00216 0.00208 2.11333 A2 2.09667 -0.00045 0.00035 -0.00239 -0.00210 2.09457 A3 2.06409 0.00011 -0.00048 -0.00210 -0.00261 2.06148 A4 2.10485 0.00068 0.00098 0.00337 0.00435 2.10920 A5 2.08923 -0.00048 -0.00023 -0.00242 -0.00272 2.08651 A6 2.02988 -0.00024 0.00105 -0.00335 -0.00229 2.02759 A7 1.94254 -0.00042 0.00329 -0.00221 0.00115 1.94368 A8 1.86290 -0.00037 0.00054 -0.00014 0.00040 1.86330 A9 1.97796 0.00105 0.00037 0.00284 0.00312 1.98107 A10 1.85063 0.00022 -0.00156 -0.00091 -0.00251 1.84812 A11 1.92402 -0.00043 -0.00072 -0.00089 -0.00162 1.92240 A12 1.89986 -0.00009 -0.00211 0.00118 -0.00091 1.89895 A13 2.09747 -0.00107 0.00069 -0.00479 -0.00412 2.09336 A14 2.06198 0.00113 -0.00010 0.00213 0.00191 2.06389 A15 2.11160 -0.00012 -0.00066 0.00009 -0.00059 2.11101 A16 2.10341 0.00029 -0.00071 0.00029 -0.00046 2.10296 A17 2.11494 -0.00032 -0.00299 -0.00589 -0.00903 2.10591 A18 2.01718 0.00006 0.00191 0.00170 0.00354 2.02073 A19 1.98577 -0.00149 0.00090 -0.00521 -0.00443 1.98134 A20 1.92245 0.00025 0.00016 0.00231 0.00250 1.92495 A21 1.89699 0.00040 -0.00179 0.00227 0.00048 1.89746 A22 1.90835 0.00094 0.00288 0.00963 0.01254 1.92089 A23 1.87513 0.00062 0.00091 0.00161 0.00256 1.87768 A24 1.87114 -0.00069 -0.00333 -0.01124 -0.01459 1.85655 A25 1.97735 0.00089 -0.01789 -0.02703 -0.04470 1.93265 A26 2.20694 0.00070 -0.00071 0.00401 0.00327 2.21021 A27 1.86773 0.00057 -0.00161 0.00336 0.00154 1.86927 A28 2.11283 -0.00069 0.00441 -0.00111 0.00334 2.11617 A29 2.19070 0.00150 0.00186 0.00991 0.01174 2.20244 A30 1.87222 -0.00016 0.00047 -0.00138 -0.00078 1.87144 A31 2.11207 -0.00083 -0.00072 -0.00456 -0.00544 2.10663 A32 1.61446 -0.00005 0.00704 0.00874 0.01578 1.63024 A33 1.55369 -0.00154 0.00060 -0.00012 0.00046 1.55415 A34 1.55912 0.00133 -0.01490 -0.01325 -0.02816 1.53096 A35 1.90143 0.00017 0.00208 -0.00114 0.00067 1.90210 A36 2.36121 -0.00140 0.00048 -0.00390 -0.00334 2.35787 A37 2.02032 0.00123 -0.00221 0.00517 0.00288 2.02320 A38 1.90102 -0.00014 -0.00014 -0.00109 -0.00169 1.89933 A39 2.35518 -0.00030 0.00063 -0.00071 -0.00090 2.35428 A40 2.02685 0.00044 -0.00041 0.00299 0.00174 2.02859 A41 1.88221 -0.00043 -0.00067 0.00081 0.00019 1.88240 D1 -0.04561 0.00068 -0.00351 0.01897 0.01547 -0.03014 D2 2.71977 0.00050 0.00206 0.01093 0.01297 2.73274 D3 2.93602 0.00037 -0.00458 0.00221 -0.00236 2.93366 D4 -0.58179 0.00019 0.00099 -0.00583 -0.00486 -0.58665 D5 -0.01045 0.00011 -0.00353 -0.00307 -0.00660 -0.01704 D6 2.96607 -0.00029 -0.00410 -0.02040 -0.02451 2.94156 D7 -2.99346 0.00035 -0.00244 0.01312 0.01064 -2.98282 D8 -0.01694 -0.00005 -0.00301 -0.00422 -0.00727 -0.02422 D9 2.80645 0.00000 -0.00160 0.00297 0.00140 2.80785 D10 -1.46499 -0.00017 -0.00147 0.00066 -0.00078 -1.46577 D11 0.62614 0.00010 -0.00352 0.00372 0.00022 0.62636 D12 -0.69567 0.00002 0.00373 -0.00333 0.00042 -0.69525 D13 1.31607 -0.00015 0.00386 -0.00563 -0.00175 1.31432 D14 -2.87598 0.00012 0.00182 -0.00257 -0.00076 -2.87674 D15 -0.11291 -0.00009 0.00768 0.00861 0.01631 -0.09659 D16 2.03682 0.00025 0.01221 0.01924 0.03149 2.06830 D17 -2.20119 -0.00020 0.00721 0.00832 0.01558 -2.18562 D18 -2.30317 0.00001 0.00362 0.01010 0.01370 -2.28947 D19 -0.15345 0.00036 0.00815 0.02073 0.02887 -0.12457 D20 1.89173 -0.00010 0.00314 0.00980 0.01297 1.90469 D21 1.95700 0.00004 0.00715 0.01101 0.01815 1.97515 D22 -2.17646 0.00038 0.01168 0.02164 0.03332 -2.14314 D23 -0.13128 -0.00007 0.00668 0.01072 0.01741 -0.11387 D24 -2.93419 0.00037 0.00152 0.00419 0.00578 -2.92841 D25 0.54855 0.00026 0.00762 0.01740 0.02500 0.57355 D26 0.04093 -0.00012 0.00108 -0.01377 -0.01267 0.02826 D27 -2.75951 -0.00023 0.00717 -0.00056 0.00655 -2.75296 D28 -0.45634 0.00039 -0.01012 -0.01799 -0.02802 -0.48436 D29 -2.61374 0.00042 -0.01312 -0.02463 -0.03772 -2.65146 D30 1.64429 0.00040 -0.01118 -0.01726 -0.02841 1.61588 D31 3.01049 0.00024 -0.00390 -0.00523 -0.00907 3.00143 D32 0.85309 0.00027 -0.00691 -0.01187 -0.01876 0.83433 D33 -1.17206 0.00025 -0.00497 -0.00449 -0.00945 -1.18151 D34 -1.46112 0.00006 -0.00196 -0.01551 -0.01738 -1.47851 D35 0.73320 -0.00100 0.00130 -0.01374 -0.01233 0.72087 D36 2.76090 -0.00016 0.00207 -0.01296 -0.01088 2.75002 D37 -0.06202 -0.00160 -0.00604 0.00847 0.00252 -0.05950 D38 1.83900 -0.00149 -0.00400 0.00730 0.00321 1.84221 D39 -2.42354 -0.00026 -0.00600 0.01280 0.00695 -2.41659 D40 -0.02782 0.00049 0.00215 0.00468 0.00693 -0.02089 D41 -2.68469 -0.00024 -0.00085 -0.00165 -0.00250 -2.68719 D42 2.65514 0.00159 0.00795 0.01837 0.02647 2.68162 D43 -0.00172 0.00086 0.00496 0.01204 0.01704 0.01532 D44 1.57961 -0.00270 -0.00290 -0.02432 -0.02724 1.55237 D45 0.01193 -0.00107 -0.00598 -0.02715 -0.03318 -0.02126 D46 -3.10526 -0.00096 -0.01694 -0.03462 -0.05157 3.12636 D47 -1.99070 -0.00126 0.00098 -0.01000 -0.00896 -1.99966 D48 2.72480 0.00038 -0.00210 -0.01282 -0.01491 2.70989 D49 -0.39239 0.00048 -0.01306 -0.02029 -0.03329 -0.42568 D50 -0.00903 -0.00038 -0.00237 0.00683 0.00444 -0.00458 D51 -3.13189 -0.00021 0.01284 -0.07851 -0.06562 3.08567 D52 -2.69221 -0.00184 -0.00607 -0.00394 -0.01002 -2.70223 D53 0.46811 -0.00167 0.00914 -0.08929 -0.08008 0.38802 D54 -1.62863 0.00142 -0.00316 0.02214 0.01901 -1.60963 D55 -0.01754 0.00083 0.00445 0.03134 0.03585 0.01830 D56 3.10498 0.00071 0.01309 0.03706 0.05019 -3.12801 D57 0.01646 -0.00030 -0.00143 -0.02385 -0.02523 -0.00876 D58 -3.13989 -0.00044 -0.01344 0.04340 0.03007 -3.10982 Item Value Threshold Converged? Maximum Force 0.004657 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.082202 0.001800 NO RMS Displacement 0.018986 0.001200 NO Predicted change in Energy=-5.957395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022427 -0.116409 -0.120856 2 1 0 0.076221 -0.199925 0.973783 3 6 0 1.166827 0.058870 -0.882035 4 1 0 2.156247 0.146903 -0.403383 5 6 0 1.164214 -0.344135 -2.315109 6 1 0 1.994871 0.153205 -2.880840 7 1 0 1.389937 -1.448551 -2.342689 8 6 0 -1.222310 0.032335 -0.753541 9 1 0 -2.143451 0.049007 -0.154609 10 6 0 -1.238901 0.374446 -2.095247 11 1 0 -2.176614 0.695999 -2.579381 12 6 0 -0.165614 -0.097817 -3.012418 13 1 0 -0.033420 0.629374 -3.856956 14 1 0 -0.514445 -1.062226 -3.475871 15 6 0 -0.449479 2.388346 -1.693973 16 6 0 0.777055 2.218528 -1.036802 17 1 0 -1.410289 2.622739 -1.230434 18 6 0 -0.144472 2.803137 -3.088512 19 1 0 0.952519 2.314894 0.039404 20 6 0 1.851481 2.548443 -2.015446 21 8 0 1.255785 2.903947 -3.241949 22 8 0 -0.809920 3.067007 -4.077143 23 8 0 3.068786 2.616532 -1.967384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099138 0.000000 3 C 1.385557 2.168054 0.000000 4 H 2.168489 2.518607 1.102637 0.000000 5 C 2.484005 3.467180 1.488664 2.209059 0.000000 6 H 3.403048 4.320189 2.165589 2.482715 1.121333 7 H 2.929374 3.779405 2.110831 2.625569 1.127585 8 C 1.404202 2.173425 2.392737 3.398585 2.876755 9 H 2.172447 2.502434 3.389275 4.308001 3.970260 10 C 2.393763 3.387977 2.712747 3.800158 2.517867 11 H 3.397077 4.301502 3.803356 4.879565 3.508967 12 C 2.897729 3.994835 2.517634 3.501141 1.521629 13 H 3.810217 4.902632 3.258255 4.117595 2.181591 14 H 3.526886 4.570762 3.288087 4.246736 2.163543 15 C 2.995194 3.753989 2.949262 3.671443 3.233615 16 C 2.619227 3.222194 2.199999 2.568077 2.889844 17 H 3.284321 3.877591 3.651894 4.419723 4.075159 18 C 4.166364 5.056613 3.757532 4.422534 3.495159 19 H 2.608062 2.822283 2.446349 2.518969 3.557946 20 C 3.746511 4.431768 2.819813 2.908440 2.988167 21 O 4.514969 5.366357 3.697509 4.058273 3.378972 22 O 5.145789 6.080291 4.813016 5.551726 4.317158 23 O 4.489871 5.053548 3.367056 3.062335 3.537493 6 7 8 9 10 6 H 0.000000 7 H 1.794763 0.000000 8 C 3.858790 3.397389 0.000000 9 H 4.956702 4.417602 1.098862 0.000000 10 C 3.335173 3.208634 1.384734 2.165686 0.000000 11 H 4.217439 4.168382 2.164449 2.509824 1.103218 12 C 2.178995 2.166277 2.497213 3.478573 1.488684 13 H 2.300761 2.938831 3.376552 4.300748 2.149836 14 H 2.850965 2.249449 3.018313 3.862548 2.120138 15 C 3.518430 4.304192 2.651880 3.272871 2.200000 16 C 3.024749 3.940613 2.976094 3.743586 2.930020 17 H 4.518578 5.064956 2.640635 2.884271 2.414973 18 C 3.412046 4.581214 3.780366 4.493210 2.843043 19 H 3.779844 4.475402 3.250956 3.841472 3.622760 20 C 2.550810 4.036840 4.167900 5.066495 3.779298 21 O 2.871103 4.446449 4.536440 5.407139 3.733197 22 O 4.217610 5.313941 4.519472 5.125709 3.370730 23 O 2.838253 4.414102 5.154125 6.086522 4.857928 11 12 13 14 15 11 H 0.000000 12 C 2.204946 0.000000 13 H 2.495981 1.122287 0.000000 14 H 2.580282 1.125414 1.799479 0.000000 15 C 2.575069 2.828407 2.818791 3.884048 0.000000 16 C 3.663578 3.187026 3.336997 4.287234 1.401819 17 H 2.473709 3.482256 3.573218 4.407208 1.092229 18 C 2.971338 2.902030 2.308265 3.902302 1.486546 19 H 4.389798 4.047841 4.358288 5.090587 2.230603 20 C 4.469353 3.473517 3.259883 4.557124 2.328818 21 O 4.134658 3.329212 2.685883 4.349594 2.360084 22 O 3.119747 3.400718 2.567779 4.183228 2.503996 23 O 5.619361 4.349843 4.140406 5.352415 3.536243 16 17 18 19 20 16 C 0.000000 17 H 2.232790 0.000000 18 C 2.323896 2.255501 0.000000 19 H 1.094666 2.700021 3.350467 0.000000 20 C 1.490295 3.355727 2.280388 2.255014 0.000000 21 O 2.358316 3.351599 1.412242 3.347571 1.409094 22 O 3.532998 2.943054 1.220589 4.540685 3.406252 23 O 2.505279 4.539300 3.408340 2.932025 1.220155 21 22 23 21 O 0.000000 22 O 2.234116 0.000000 23 O 2.234747 4.438284 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275641 -0.747414 -0.653543 2 1 0 2.844867 -1.327868 -1.393245 3 6 0 1.356659 -1.360097 0.183035 4 1 0 1.154964 -2.441388 0.105983 5 6 0 0.996899 -0.715534 1.475796 6 1 0 0.027303 -1.113237 1.874675 7 1 0 1.785748 -1.020250 2.221661 8 6 0 2.307128 0.656035 -0.687030 9 1 0 2.913998 1.173112 -1.443230 10 6 0 1.399600 1.350871 0.094689 11 1 0 1.252054 2.434766 -0.048459 12 6 0 0.950386 0.803700 1.404266 13 1 0 -0.082375 1.173092 1.641925 14 1 0 1.628080 1.223548 2.198630 15 6 0 -0.307845 0.692440 -1.126418 16 6 0 -0.304176 -0.709205 -1.104584 17 1 0 0.074613 1.332851 -1.924266 18 6 0 -1.415574 1.140507 -0.242115 19 1 0 0.068077 -1.367019 -1.896419 20 6 0 -1.425197 -1.139772 -0.222030 21 8 0 -2.078130 0.005664 0.275163 22 8 0 -1.856404 2.222656 0.110675 23 8 0 -1.899023 -2.215421 0.105456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2155923 0.8818622 0.6773602 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5323778912 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.502106821957E-01 A.U. after 15 cycles Convg = 0.2102D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001560547 -0.000255849 0.000683205 2 1 -0.000015872 0.000008568 0.000322419 3 6 0.002315371 -0.007044826 0.001817155 4 1 -0.000223415 -0.000372022 -0.000347014 5 6 -0.000203787 -0.000551844 -0.000133110 6 1 0.000458507 0.002615483 0.000775581 7 1 0.000244087 0.000065589 0.000235966 8 6 -0.001360182 0.000819029 -0.000961576 9 1 -0.000466400 0.000064438 0.000329121 10 6 -0.004628582 -0.007455626 -0.002169258 11 1 0.000445862 -0.000421020 -0.000113951 12 6 -0.000162850 -0.000729541 0.001314682 13 1 0.000499159 -0.001016518 -0.001785146 14 1 -0.000730748 -0.000179256 -0.000345165 15 6 0.005124849 0.004954343 0.003842242 16 6 -0.001681690 0.008595108 -0.000989863 17 1 0.000138124 0.000029539 -0.000552641 18 6 0.000867232 0.002713865 -0.001409881 19 1 0.000315406 -0.001532078 -0.001720024 20 6 -0.001285494 0.002699863 0.001259836 21 8 -0.001159260 -0.001883075 -0.000347057 22 8 -0.000052787 0.000536631 0.000579050 23 8 0.000001925 -0.001660800 -0.000284572 ------------------------------------------------------------------- Cartesian Forces: Max 0.008595108 RMS 0.002223808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008202425 RMS 0.001188231 Search for a local minimum. Step number 12 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -4.86D-04 DEPred=-5.96D-04 R= 8.16D-01 SS= 1.41D+00 RLast= 2.37D-01 DXNew= 2.5264D+00 7.1040D-01 Trust test= 8.16D-01 RLast= 2.37D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00651 0.00926 0.01321 0.01634 0.01727 Eigenvalues --- 0.01845 0.02128 0.02180 0.02315 0.02353 Eigenvalues --- 0.02546 0.02785 0.03049 0.03844 0.04195 Eigenvalues --- 0.04818 0.05450 0.06502 0.06951 0.07516 Eigenvalues --- 0.09288 0.09958 0.11264 0.13074 0.13981 Eigenvalues --- 0.14670 0.14901 0.15054 0.15699 0.15862 Eigenvalues --- 0.16879 0.17488 0.20133 0.21132 0.21381 Eigenvalues --- 0.24136 0.25449 0.27630 0.29612 0.30104 Eigenvalues --- 0.30940 0.31074 0.31473 0.32887 0.33636 Eigenvalues --- 0.33705 0.33746 0.33966 0.34142 0.34481 Eigenvalues --- 0.36106 0.37359 0.42246 0.43458 0.45506 Eigenvalues --- 0.51419 0.59168 0.62913 0.64440 0.97918 Eigenvalues --- 1.076351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.62324120D-04 EMin= 6.51249010D-03 Quartic linear search produced a step of -0.13473. Iteration 1 RMS(Cart)= 0.02128123 RMS(Int)= 0.00043961 Iteration 2 RMS(Cart)= 0.00048707 RMS(Int)= 0.00022163 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00022163 Iteration 1 RMS(Cart)= 0.00001552 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07707 0.00032 0.00018 -0.00003 0.00015 2.07722 R2 2.61832 0.00030 0.00043 -0.00114 -0.00072 2.61761 R3 2.65356 0.00238 0.00155 -0.00094 0.00062 2.65418 R4 2.08368 -0.00038 -0.00007 -0.00033 -0.00040 2.08328 R5 2.81317 0.00045 0.00034 -0.00141 -0.00104 2.81213 R6 4.15740 0.00681 0.00000 0.00000 0.00000 4.15739 R7 4.62293 -0.00051 0.00574 -0.06259 -0.05673 4.56619 R8 2.11901 0.00087 -0.00001 0.00257 0.00258 2.12159 R9 2.13083 -0.00002 -0.00036 0.00180 0.00144 2.13227 R10 2.87546 0.00137 0.00115 -0.00209 -0.00093 2.87453 R11 4.82033 -0.00115 -0.00329 0.00483 0.00158 4.82191 R12 2.07655 0.00057 0.00010 0.00110 0.00120 2.07775 R13 2.61677 0.00042 -0.00002 0.00113 0.00112 2.61789 R14 2.08478 -0.00045 0.00016 -0.00156 -0.00140 2.08338 R15 2.81321 0.00051 -0.00026 0.00330 0.00304 2.81625 R16 4.15740 0.00820 0.00000 0.00000 0.00000 4.15740 R17 2.12081 0.00201 -0.00001 0.00466 0.00468 2.12550 R18 2.12672 0.00052 0.00040 -0.00072 -0.00032 2.12640 R19 4.36199 0.00166 -0.01665 0.09602 0.07933 4.44132 R20 2.64905 -0.00160 -0.00021 -0.00207 -0.00234 2.64671 R21 2.06401 -0.00035 -0.00026 0.00037 0.00011 2.06412 R22 2.80917 0.00119 0.00094 0.00046 0.00114 2.81030 R23 2.06862 -0.00155 -0.00020 -0.00069 -0.00094 2.06768 R24 2.81625 -0.00158 -0.00037 -0.00047 -0.00064 2.81561 R25 2.66875 -0.00140 -0.00030 -0.00098 -0.00139 2.66736 R26 2.30658 -0.00032 -0.00030 0.00091 0.00061 2.30719 R27 2.66280 -0.00054 -0.00008 0.00062 0.00069 2.66349 R28 2.30576 -0.00010 0.00012 -0.00111 -0.00099 2.30477 A1 2.11333 0.00007 -0.00028 0.00034 0.00008 2.11341 A2 2.09457 0.00007 0.00028 -0.00246 -0.00216 2.09242 A3 2.06148 -0.00013 0.00035 0.00116 0.00149 2.06296 A4 2.10920 0.00037 -0.00059 0.00516 0.00460 2.11379 A5 2.08651 -0.00012 0.00037 0.00202 0.00229 2.08880 A6 2.02759 -0.00017 0.00031 -0.00312 -0.00281 2.02478 A7 1.94368 -0.00064 -0.00015 -0.00801 -0.00815 1.93554 A8 1.86330 -0.00053 -0.00005 -0.00044 -0.00050 1.86280 A9 1.98107 0.00057 -0.00042 0.00628 0.00579 1.98687 A10 1.84812 0.00036 0.00034 0.00203 0.00237 1.85049 A11 1.92240 0.00021 0.00022 -0.00161 -0.00136 1.92104 A12 1.89895 0.00001 0.00012 0.00178 0.00191 1.90085 A13 2.09336 -0.00006 0.00055 -0.00329 -0.00273 2.09062 A14 2.06389 0.00020 -0.00026 0.00435 0.00409 2.06799 A15 2.11101 -0.00008 0.00008 -0.00129 -0.00120 2.10981 A16 2.10296 0.00025 0.00006 0.00170 0.00177 2.10473 A17 2.10591 -0.00001 0.00122 -0.00547 -0.00424 2.10167 A18 2.02073 -0.00025 -0.00048 0.00192 0.00144 2.02217 A19 1.98134 -0.00012 0.00060 0.00000 0.00052 1.98186 A20 1.92495 0.00102 -0.00034 -0.00312 -0.00344 1.92151 A21 1.89746 0.00051 -0.00006 0.00514 0.00511 1.90257 A22 1.92089 -0.00044 -0.00169 0.00616 0.00452 1.92541 A23 1.87768 -0.00035 -0.00034 0.00156 0.00120 1.87888 A24 1.85655 -0.00068 0.00197 -0.01035 -0.00840 1.84815 A25 1.93265 0.00120 0.00602 -0.03880 -0.03284 1.89981 A26 2.21021 0.00027 -0.00044 0.00392 0.00351 2.21372 A27 1.86927 -0.00014 -0.00021 0.00211 0.00178 1.87105 A28 2.11617 -0.00020 -0.00045 0.00098 0.00055 2.11672 A29 2.20244 0.00060 -0.00158 0.01356 0.01182 2.21426 A30 1.87144 0.00028 0.00011 -0.00225 -0.00183 1.86961 A31 2.10663 -0.00056 0.00073 -0.00422 -0.00369 2.10293 A32 1.63024 -0.00115 -0.00213 0.01255 0.01032 1.64056 A33 1.55415 0.00015 -0.00006 -0.01488 -0.01500 1.53915 A34 1.53096 0.00067 0.00379 -0.01490 -0.01098 1.51998 A35 1.90210 -0.00050 -0.00009 -0.00078 -0.00095 1.90115 A36 2.35787 0.00070 0.00045 -0.00281 -0.00232 2.35555 A37 2.02320 -0.00020 -0.00039 0.00368 0.00323 2.02643 A38 1.89933 0.00023 0.00023 0.00189 0.00135 1.90068 A39 2.35428 -0.00027 0.00012 -0.00063 -0.00207 2.35221 A40 2.02859 0.00012 -0.00023 0.00242 0.00061 2.02920 A41 1.88240 0.00014 -0.00003 -0.00107 -0.00071 1.88169 D1 -0.03014 0.00010 -0.00208 0.00784 0.00574 -0.02440 D2 2.73274 0.00027 -0.00175 0.01951 0.01778 2.75051 D3 2.93366 0.00015 0.00032 0.00151 0.00181 2.93547 D4 -0.58665 0.00032 0.00066 0.01318 0.01384 -0.57281 D5 -0.01704 -0.00005 0.00089 -0.00486 -0.00396 -0.02101 D6 2.94156 0.00035 0.00330 -0.00640 -0.00311 2.93845 D7 -2.98282 -0.00009 -0.00143 0.00111 -0.00031 -2.98313 D8 -0.02422 0.00031 0.00098 -0.00043 0.00055 -0.02367 D9 2.80785 -0.00028 -0.00019 -0.02899 -0.02919 2.77866 D10 -1.46577 -0.00048 0.00010 -0.03096 -0.03084 -1.49661 D11 0.62636 -0.00048 -0.00003 -0.02529 -0.02532 0.60104 D12 -0.69525 0.00000 -0.00006 -0.01616 -0.01625 -0.71150 D13 1.31432 -0.00020 0.00024 -0.01813 -0.01790 1.29642 D14 -2.87674 -0.00020 0.00010 -0.01246 -0.01237 -2.88912 D15 -0.09659 0.00027 -0.00220 0.02440 0.02220 -0.07439 D16 2.06830 0.00039 -0.00424 0.03010 0.02587 2.09417 D17 -2.18562 0.00044 -0.00210 0.01886 0.01678 -2.16884 D18 -2.28947 0.00053 -0.00185 0.03155 0.02973 -2.25975 D19 -0.12457 0.00065 -0.00389 0.03725 0.03339 -0.09118 D20 1.90469 0.00070 -0.00175 0.02602 0.02430 1.92899 D21 1.97515 -0.00003 -0.00244 0.02900 0.02655 2.00170 D22 -2.14314 0.00009 -0.00449 0.03470 0.03021 -2.11293 D23 -0.11387 0.00014 -0.00235 0.02346 0.02112 -0.09275 D24 -2.92841 -0.00056 -0.00078 -0.00549 -0.00625 -2.93466 D25 0.57355 -0.00049 -0.00337 0.00013 -0.00322 0.57033 D26 0.02826 -0.00015 0.00171 -0.00726 -0.00554 0.02272 D27 -2.75296 -0.00008 -0.00088 -0.00164 -0.00251 -2.75547 D28 -0.48436 0.00017 0.00378 -0.01262 -0.00882 -0.49318 D29 -2.65146 -0.00074 0.00508 -0.01327 -0.00817 -2.65963 D30 1.61588 0.00049 0.00383 -0.00508 -0.00123 1.61465 D31 3.00143 0.00013 0.00122 -0.00730 -0.00607 2.99536 D32 0.83433 -0.00078 0.00253 -0.00795 -0.00542 0.82891 D33 -1.18151 0.00046 0.00127 0.00024 0.00152 -1.17999 D34 -1.47851 0.00131 0.00234 -0.01366 -0.01114 -1.48965 D35 0.72087 0.00158 0.00166 -0.01145 -0.00969 0.71118 D36 2.75002 0.00056 0.00147 -0.01220 -0.01065 2.73937 D37 -0.05950 0.00216 -0.00034 0.02408 0.02384 -0.03567 D38 1.84221 0.00167 -0.00043 0.02248 0.02195 1.86416 D39 -2.41659 0.00144 -0.00094 0.02751 0.02666 -2.38992 D40 -0.02089 0.00065 -0.00093 0.01581 0.01494 -0.00595 D41 -2.68719 0.00014 0.00034 0.00260 0.00287 -2.68433 D42 2.68162 0.00041 -0.00357 0.03249 0.02903 2.71064 D43 0.01532 -0.00010 -0.00230 0.01927 0.01696 0.03227 D44 1.55237 0.00032 0.00367 -0.01890 -0.01533 1.53705 D45 -0.02126 0.00059 0.00447 -0.00741 -0.00292 -0.02418 D46 3.12636 0.00017 0.00695 -0.02761 -0.02069 3.10566 D47 -1.99966 0.00024 0.00121 -0.00245 -0.00131 -2.00097 D48 2.70989 0.00051 0.00201 0.00904 0.01110 2.72099 D49 -0.42568 0.00009 0.00449 -0.01116 -0.00667 -0.43235 D50 -0.00458 -0.00043 -0.00060 -0.02514 -0.02574 -0.03032 D51 3.08567 0.00150 0.00884 0.07084 0.07961 -3.11790 D52 -2.70223 -0.00127 0.00135 -0.04326 -0.04192 -2.74415 D53 0.38802 0.00066 0.01079 0.05272 0.06343 0.45145 D54 -1.60963 0.00031 -0.00256 -0.01660 -0.01908 -1.62870 D55 0.01830 -0.00086 -0.00483 -0.00845 -0.01330 0.00500 D56 -3.12801 -0.00052 -0.00676 0.00738 0.00069 -3.12733 D57 -0.00876 0.00078 0.00340 0.02036 0.02378 0.01502 D58 -3.10982 -0.00073 -0.00405 -0.05534 -0.05951 3.11386 Item Value Threshold Converged? Maximum Force 0.002342 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.062345 0.001800 NO RMS Displacement 0.021463 0.001200 NO Predicted change in Energy=-3.614055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013154 -0.103809 -0.124052 2 1 0 0.056463 -0.175078 0.971997 3 6 0 1.165226 0.054609 -0.876615 4 1 0 2.153503 0.136261 -0.394972 5 6 0 1.168977 -0.342639 -2.310721 6 1 0 1.997836 0.171637 -2.866564 7 1 0 1.409828 -1.444538 -2.341917 8 6 0 -1.226016 0.050742 -0.766918 9 1 0 -2.150115 0.079908 -0.171871 10 6 0 -1.235792 0.381349 -2.112183 11 1 0 -2.169034 0.700596 -2.604725 12 6 0 -0.157508 -0.107750 -3.017202 13 1 0 -0.016744 0.603575 -3.877027 14 1 0 -0.506892 -1.075775 -3.472204 15 6 0 -0.446354 2.387409 -1.673419 16 6 0 0.786956 2.216259 -1.032112 17 1 0 -1.405634 2.608010 -1.199919 18 6 0 -0.160750 2.806710 -3.071357 19 1 0 0.982851 2.281902 0.042372 20 6 0 1.846642 2.572916 -2.016914 21 8 0 1.236496 2.912515 -3.241240 22 8 0 -0.841740 3.055293 -4.053741 23 8 0 3.066100 2.584546 -2.000086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099218 0.000000 3 C 1.385177 2.167828 0.000000 4 H 2.170743 2.522521 1.102424 0.000000 5 C 2.484851 3.470158 1.488113 2.206519 0.000000 6 H 3.396499 4.315518 2.160285 2.476742 1.122697 7 H 2.944007 3.798046 2.110541 2.615831 1.128346 8 C 1.404530 2.172458 2.393760 3.401001 2.876468 9 H 2.171583 2.498488 3.389512 4.309766 3.971095 10 C 2.397480 3.389941 2.719977 3.807388 2.519224 11 H 3.400405 4.302626 3.810637 4.887311 3.509572 12 C 2.898182 3.995501 2.521527 3.503769 1.521135 13 H 3.819176 4.911690 3.271222 4.129535 2.180498 14 H 3.524952 4.569414 3.287983 4.244536 2.166811 15 C 2.969487 3.717175 2.945172 3.668971 3.235522 16 C 2.608842 3.204460 2.199999 2.569005 2.885955 17 H 3.244135 3.821063 3.637815 4.407373 4.070483 18 C 4.145838 5.028613 3.761537 4.432843 3.502162 19 H 2.580626 2.785525 2.416326 2.483037 3.529859 20 C 3.756256 4.437319 2.847188 2.943152 3.007659 21 O 4.506843 5.355098 3.710007 4.080407 3.386214 22 O 5.114023 6.041532 4.808965 5.556871 4.315906 23 O 4.479647 5.050418 3.357989 3.066484 3.501997 6 7 8 9 10 6 H 0.000000 7 H 1.798063 0.000000 8 C 3.849202 3.415284 0.000000 9 H 4.947250 4.439170 1.099495 0.000000 10 C 3.327074 3.222724 1.385328 2.166025 0.000000 11 H 4.208463 4.180780 2.165440 2.510855 1.102478 12 C 2.178590 2.167846 2.496119 3.478736 1.490293 13 H 2.294807 2.930263 3.382417 4.307398 2.156418 14 H 2.862953 2.255516 3.017409 3.863675 2.122301 15 C 3.508176 4.310002 2.624810 3.237593 2.200001 16 C 3.001986 3.937638 2.968476 3.732345 2.936828 17 H 4.505244 5.064991 2.599879 2.828858 2.412279 18 C 3.412483 4.590415 3.747078 4.449724 2.821012 19 H 3.734344 4.444491 3.242240 3.835383 3.629957 20 C 2.551647 4.054179 4.167143 5.058986 3.783311 21 O 2.869221 4.452273 4.513976 5.377158 3.713998 22 O 4.217588 5.314921 4.469699 5.062972 3.327898 23 O 2.777427 4.369623 5.134504 6.068319 4.834555 11 12 13 14 15 11 H 0.000000 12 C 2.206762 0.000000 13 H 2.502102 1.124765 0.000000 14 H 2.582775 1.125242 1.795646 0.000000 15 C 2.584627 2.848684 2.867492 3.902939 0.000000 16 C 3.675354 3.199001 3.367525 4.297159 1.400579 17 H 2.488873 3.497955 3.621282 4.420553 1.092285 18 C 2.947316 2.914965 2.350244 3.918442 1.487149 19 H 4.409313 4.046214 4.379231 5.083855 2.235553 20 C 4.469537 3.493302 3.287938 4.579295 2.325991 21 O 4.110398 3.333982 2.702969 4.358807 2.359191 22 O 3.066913 3.398151 2.592830 4.185216 2.503664 23 O 5.596560 4.321415 4.117169 5.322721 3.533116 16 17 18 19 20 16 C 0.000000 17 H 2.233625 0.000000 18 C 2.324929 2.256435 0.000000 19 H 1.094167 2.711917 3.358356 0.000000 20 C 1.489957 3.353508 2.279502 2.251996 0.000000 21 O 2.359471 3.352696 1.411507 3.353225 1.409461 22 O 3.533677 2.943186 1.220910 4.550320 3.407162 23 O 2.503419 4.542821 3.407277 2.933114 1.219630 21 22 23 21 O 0.000000 22 O 2.235981 0.000000 23 O 2.235056 4.439630 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265903 -0.729656 -0.671642 2 1 0 2.829539 -1.290865 -1.430351 3 6 0 1.363627 -1.365850 0.164941 4 1 0 1.170138 -2.447576 0.076806 5 6 0 0.997343 -0.741155 1.464969 6 1 0 0.020559 -1.145788 1.842611 7 1 0 1.778336 -1.064722 2.212311 8 6 0 2.284068 0.674711 -0.682991 9 1 0 2.878507 1.207127 -1.439341 10 6 0 1.381750 1.353687 0.119473 11 1 0 1.228882 2.438748 -0.001899 12 6 0 0.952410 0.778808 1.425672 13 1 0 -0.078171 1.141964 1.692350 14 1 0 1.637739 1.186396 2.219627 15 6 0 -0.302325 0.688714 -1.130208 16 6 0 -0.305812 -0.711713 -1.109843 17 1 0 0.093529 1.331178 -1.919907 18 6 0 -1.407672 1.144216 -0.245709 19 1 0 0.082637 -1.380477 -1.883834 20 6 0 -1.444167 -1.134993 -0.246735 21 8 0 -2.078875 0.013569 0.267588 22 8 0 -1.828548 2.230551 0.119478 23 8 0 -1.886632 -2.208694 0.125941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2113036 0.8869402 0.6810587 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7574051901 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503275096115E-01 A.U. after 14 cycles Convg = 0.8490D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001987505 -0.000943828 0.000589574 2 1 0.000049740 -0.000262998 0.000266650 3 6 0.001004929 -0.007743763 0.001347584 4 1 -0.000287152 -0.000464241 -0.000012289 5 6 0.000916680 -0.000973741 -0.000602521 6 1 0.000062015 0.001910374 0.000693435 7 1 0.000044515 0.000618691 0.000023866 8 6 -0.002177827 0.000203818 -0.001420307 9 1 -0.000244249 0.000118419 0.000101605 10 6 -0.002563649 -0.009615085 -0.001205514 11 1 0.000344058 0.000043656 -0.000241257 12 6 -0.000592244 0.001287643 0.000570867 13 1 -0.000038375 -0.000681428 -0.000018388 14 1 -0.000711334 -0.000499207 0.000294491 15 6 0.004113360 0.005918679 0.002691497 16 6 -0.001235912 0.012505273 0.000010579 17 1 0.000263841 0.000261291 -0.000508742 18 6 0.000309930 0.001802155 -0.001483385 19 1 -0.000465363 0.000046047 -0.001339866 20 6 -0.001520974 -0.007504370 -0.001771833 21 8 -0.001119638 0.001039889 0.000358158 22 8 0.000664824 0.000756634 0.001096300 23 8 0.001195319 0.002176093 0.000559495 ------------------------------------------------------------------- Cartesian Forces: Max 0.012505273 RMS 0.002649197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009171962 RMS 0.001320322 Search for a local minimum. Step number 13 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.17D-04 DEPred=-3.61D-04 R= 3.23D-01 Trust test= 3.23D-01 RLast= 2.09D-01 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00718 0.00905 0.01513 0.01640 0.01753 Eigenvalues --- 0.01905 0.02152 0.02168 0.02194 0.02325 Eigenvalues --- 0.02680 0.02864 0.03387 0.03940 0.04111 Eigenvalues --- 0.05216 0.05412 0.06577 0.06971 0.07358 Eigenvalues --- 0.09167 0.09984 0.11105 0.13186 0.14062 Eigenvalues --- 0.14863 0.14946 0.15413 0.15715 0.15865 Eigenvalues --- 0.16874 0.17395 0.20221 0.21120 0.21388 Eigenvalues --- 0.24139 0.25492 0.27786 0.29691 0.30114 Eigenvalues --- 0.30996 0.31096 0.31691 0.32790 0.33636 Eigenvalues --- 0.33706 0.33747 0.33872 0.34171 0.34427 Eigenvalues --- 0.36125 0.37322 0.42220 0.43635 0.45316 Eigenvalues --- 0.51481 0.59190 0.62364 0.64344 0.98539 Eigenvalues --- 1.075091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.15145239D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.60232 0.39768 Iteration 1 RMS(Cart)= 0.00687169 RMS(Int)= 0.00007942 Iteration 2 RMS(Cart)= 0.00006958 RMS(Int)= 0.00003321 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003321 Iteration 1 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07722 0.00028 -0.00006 0.00080 0.00074 2.07796 R2 2.61761 -0.00019 0.00029 -0.00028 0.00001 2.61761 R3 2.65418 0.00180 -0.00025 0.00536 0.00510 2.65928 R4 2.08328 -0.00030 0.00016 -0.00047 -0.00031 2.08297 R5 2.81213 0.00136 0.00041 0.00204 0.00245 2.81457 R6 4.15739 0.00843 0.00000 0.00000 0.00000 4.15740 R7 4.56619 0.00122 0.02256 -0.02741 -0.00491 4.56129 R8 2.12159 0.00009 -0.00102 0.00157 0.00054 2.12213 R9 2.13227 -0.00060 -0.00057 -0.00040 -0.00097 2.13129 R10 2.87453 0.00101 0.00037 0.00089 0.00126 2.87579 R11 4.82191 -0.00220 -0.00063 -0.02909 -0.02974 4.79218 R12 2.07775 0.00026 -0.00048 0.00128 0.00081 2.07855 R13 2.61789 -0.00056 -0.00045 -0.00018 -0.00064 2.61725 R14 2.08338 -0.00017 0.00056 -0.00085 -0.00030 2.08308 R15 2.81625 -0.00071 -0.00121 0.00020 -0.00102 2.81523 R16 4.15740 0.00917 0.00000 0.00000 0.00000 4.15740 R17 2.12550 0.00147 -0.00186 0.00419 0.00231 2.12781 R18 2.12640 0.00053 0.00013 0.00047 0.00059 2.12699 R19 4.44132 0.00073 -0.03155 0.02242 -0.00911 4.43221 R20 2.64671 -0.00098 0.00093 -0.00163 -0.00069 2.64602 R21 2.06412 -0.00040 -0.00004 -0.00009 -0.00013 2.06398 R22 2.81030 -0.00020 -0.00045 0.00366 0.00326 2.81356 R23 2.06768 -0.00190 0.00037 -0.00281 -0.00241 2.06527 R24 2.81561 -0.00104 0.00025 0.00023 0.00046 2.81607 R25 2.66736 -0.00112 0.00055 -0.00120 -0.00063 2.66674 R26 2.30719 -0.00110 -0.00024 0.00015 -0.00009 2.30710 R27 2.66349 -0.00051 -0.00028 0.00144 0.00115 2.66465 R28 2.30477 0.00122 0.00040 0.00060 0.00099 2.30576 A1 2.11341 0.00005 -0.00003 0.00029 0.00025 2.11366 A2 2.09242 0.00017 0.00086 -0.00045 0.00040 2.09281 A3 2.06296 -0.00023 -0.00059 -0.00009 -0.00067 2.06230 A4 2.11379 -0.00015 -0.00183 0.00075 -0.00112 2.11268 A5 2.08880 -0.00001 -0.00091 -0.00044 -0.00133 2.08747 A6 2.02478 0.00001 0.00112 -0.00249 -0.00140 2.02339 A7 1.93554 0.00032 0.00324 -0.00221 0.00102 1.93656 A8 1.86280 -0.00019 0.00020 -0.00066 -0.00046 1.86234 A9 1.98687 -0.00033 -0.00230 0.00129 -0.00099 1.98588 A10 1.85049 -0.00016 -0.00094 -0.00061 -0.00155 1.84893 A11 1.92104 0.00010 0.00054 0.00092 0.00144 1.92248 A12 1.90085 0.00026 -0.00076 0.00116 0.00040 1.90126 A13 2.09062 0.00019 0.00109 -0.00045 0.00064 2.09126 A14 2.06799 -0.00028 -0.00163 0.00078 -0.00085 2.06714 A15 2.10981 0.00010 0.00048 -0.00030 0.00018 2.10998 A16 2.10473 -0.00012 -0.00070 0.00173 0.00103 2.10576 A17 2.10167 0.00076 0.00169 -0.00061 0.00107 2.10274 A18 2.02217 -0.00070 -0.00057 -0.00136 -0.00193 2.02024 A19 1.98186 -0.00008 -0.00021 0.00080 0.00063 1.98249 A20 1.92151 0.00044 0.00137 0.00009 0.00145 1.92295 A21 1.90257 0.00041 -0.00203 0.00332 0.00128 1.90385 A22 1.92541 0.00037 -0.00180 0.00199 0.00018 1.92559 A23 1.87888 -0.00078 -0.00048 -0.00328 -0.00376 1.87513 A24 1.84815 -0.00043 0.00334 -0.00327 0.00008 1.84822 A25 1.89981 0.00249 0.01306 -0.00705 0.00601 1.90582 A26 2.21372 0.00043 -0.00140 0.00169 0.00026 2.21397 A27 1.87105 -0.00037 -0.00071 -0.00005 -0.00075 1.87030 A28 2.11672 -0.00030 -0.00022 -0.00435 -0.00458 2.11214 A29 2.21426 -0.00032 -0.00470 0.00648 0.00179 2.21606 A30 1.86961 0.00046 0.00073 0.00015 0.00083 1.87043 A31 2.10293 0.00015 0.00147 -0.00063 0.00087 2.10380 A32 1.64056 -0.00209 -0.00410 -0.00258 -0.00664 1.63392 A33 1.53915 0.00035 0.00597 -0.00663 -0.00064 1.53850 A34 1.51998 0.00161 0.00436 0.00686 0.01117 1.53115 A35 1.90115 0.00007 0.00038 -0.00004 0.00034 1.90149 A36 2.35555 0.00042 0.00092 -0.00162 -0.00070 2.35485 A37 2.02643 -0.00049 -0.00129 0.00166 0.00040 2.02683 A38 1.90068 -0.00023 -0.00054 0.00064 0.00020 1.90088 A39 2.35221 0.00035 0.00082 -0.00042 0.00060 2.35281 A40 2.02920 -0.00004 -0.00024 0.00033 0.00029 2.02949 A41 1.88169 0.00011 0.00028 -0.00047 -0.00023 1.88146 D1 -0.02440 0.00023 -0.00228 0.00909 0.00681 -0.01759 D2 2.75051 -0.00025 -0.00707 0.00166 -0.00541 2.74510 D3 2.93547 0.00017 -0.00072 0.00746 0.00675 2.94222 D4 -0.57281 -0.00030 -0.00550 0.00004 -0.00547 -0.57828 D5 -0.02101 0.00015 0.00158 0.00254 0.00412 -0.01689 D6 2.93845 0.00026 0.00124 0.00271 0.00395 2.94240 D7 -2.98313 0.00022 0.00012 0.00407 0.00419 -2.97893 D8 -0.02367 0.00033 -0.00022 0.00424 0.00402 -0.01964 D9 2.77866 0.00044 0.01161 -0.00449 0.00712 2.78578 D10 -1.49661 0.00030 0.01226 -0.00672 0.00554 -1.49107 D11 0.60104 0.00030 0.01007 -0.00494 0.00513 0.60617 D12 -0.71150 -0.00005 0.00646 -0.01091 -0.00444 -0.71593 D13 1.29642 -0.00018 0.00712 -0.01314 -0.00602 1.29040 D14 -2.88912 -0.00019 0.00492 -0.01136 -0.00643 -2.89554 D15 -0.07439 -0.00016 -0.00883 0.00575 -0.00309 -0.07747 D16 2.09417 0.00062 -0.01029 0.00905 -0.00126 2.09292 D17 -2.16884 0.00058 -0.00667 0.00706 0.00038 -2.16846 D18 -2.25975 -0.00042 -0.01182 0.00698 -0.00485 -2.26459 D19 -0.09118 0.00036 -0.01328 0.01028 -0.00302 -0.09420 D20 1.92899 0.00032 -0.00966 0.00829 -0.00138 1.92761 D21 2.00170 -0.00043 -0.01056 0.00654 -0.00401 1.99768 D22 -2.11293 0.00035 -0.01202 0.00984 -0.00219 -2.11511 D23 -0.09275 0.00032 -0.00840 0.00785 -0.00055 -0.09330 D24 -2.93466 -0.00021 0.00249 -0.00406 -0.00158 -2.93624 D25 0.57033 0.00012 0.00128 -0.00301 -0.00173 0.56860 D26 0.02272 -0.00009 0.00220 -0.00391 -0.00171 0.02102 D27 -2.75547 0.00025 0.00100 -0.00285 -0.00186 -2.75733 D28 -0.49318 -0.00015 0.00351 -0.00232 0.00118 -0.49200 D29 -2.65963 -0.00097 0.00325 -0.00459 -0.00134 -2.66097 D30 1.61465 -0.00022 0.00049 0.00009 0.00057 1.61522 D31 2.99536 0.00007 0.00241 -0.00193 0.00048 2.99584 D32 0.82891 -0.00075 0.00215 -0.00420 -0.00204 0.82687 D33 -1.17999 0.00000 -0.00061 0.00048 -0.00013 -1.18012 D34 -1.48965 0.00084 0.00443 -0.00153 0.00284 -1.48681 D35 0.71118 0.00133 0.00386 0.00101 0.00484 0.71601 D36 2.73937 0.00037 0.00423 -0.00366 0.00054 2.73991 D37 -0.03567 0.00106 -0.00948 0.00335 -0.00617 -0.04183 D38 1.86416 0.00117 -0.00873 0.00291 -0.00579 1.85836 D39 -2.38992 0.00055 -0.01060 0.00464 -0.00599 -2.39592 D40 -0.00595 0.00059 -0.00594 0.01453 0.00858 0.00263 D41 -2.68433 -0.00012 -0.00114 0.00157 0.00048 -2.68385 D42 2.71064 -0.00013 -0.01154 0.00668 -0.00492 2.70573 D43 0.03227 -0.00084 -0.00674 -0.00628 -0.01302 0.01925 D44 1.53705 0.00028 0.00609 -0.00217 0.00395 1.54100 D45 -0.02418 0.00062 0.00116 0.00573 0.00689 -0.01729 D46 3.10566 0.00048 0.00823 0.00485 0.01308 3.11875 D47 -2.00097 -0.00018 0.00052 -0.00780 -0.00724 -2.00821 D48 2.72099 0.00016 -0.00441 0.00011 -0.00431 2.71668 D49 -0.43235 0.00003 0.00265 -0.00078 0.00189 -0.43046 D50 -0.03032 0.00080 0.01024 0.00484 0.01509 -0.01523 D51 -3.11790 -0.00113 -0.03166 -0.00866 -0.04030 3.12498 D52 -2.74415 0.00030 0.01667 -0.00937 0.00732 -2.73684 D53 0.45145 -0.00163 -0.02522 -0.02287 -0.04808 0.40338 D54 -1.62870 0.00199 0.00759 0.00232 0.00987 -1.61883 D55 0.00500 -0.00010 0.00529 -0.00266 0.00263 0.00764 D56 -3.12733 0.00000 -0.00027 -0.00195 -0.00225 -3.12957 D57 0.01502 -0.00042 -0.00946 -0.00124 -0.01071 0.00431 D58 3.11386 0.00112 0.02366 0.00942 0.03313 -3.13619 Item Value Threshold Converged? Maximum Force 0.001961 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.029295 0.001800 NO RMS Displacement 0.006855 0.001200 NO Predicted change in Energy=-1.883538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015087 -0.109846 -0.120563 2 1 0 0.059540 -0.187049 0.975430 3 6 0 1.165894 0.055828 -0.873505 4 1 0 2.154486 0.131019 -0.391829 5 6 0 1.169338 -0.340909 -2.309095 6 1 0 1.998996 0.172025 -2.865562 7 1 0 1.410085 -1.442299 -2.340468 8 6 0 -1.227153 0.045399 -0.763244 9 1 0 -2.151460 0.072995 -0.167656 10 6 0 -1.237195 0.378573 -2.107526 11 1 0 -2.170242 0.696976 -2.600630 12 6 0 -0.158624 -0.105454 -3.014044 13 1 0 -0.020688 0.608342 -3.873880 14 1 0 -0.509913 -1.072814 -3.469769 15 6 0 -0.447433 2.386946 -1.680075 16 6 0 0.784330 2.216350 -1.036446 17 1 0 -1.406058 2.616507 -1.209680 18 6 0 -0.157816 2.810269 -3.077809 19 1 0 0.980079 2.283641 0.036666 20 6 0 1.847319 2.559062 -2.023007 21 8 0 1.239745 2.909656 -3.246215 22 8 0 -0.837358 3.070795 -4.058041 23 8 0 3.066497 2.598637 -1.994443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099608 0.000000 3 C 1.385181 2.168310 0.000000 4 H 2.169938 2.521778 1.102261 0.000000 5 C 2.485028 3.470365 1.489406 2.206613 0.000000 6 H 3.398584 4.317829 2.162372 2.478954 1.122982 7 H 2.940992 3.794049 2.110923 2.612787 1.127831 8 C 1.407232 2.175454 2.395608 3.403052 2.877857 9 H 2.174758 2.502557 3.391659 4.312167 3.973007 10 C 2.398913 3.392059 2.720626 3.808988 2.519858 11 H 3.402552 4.306000 3.811015 4.889006 3.509273 12 C 2.898694 3.996268 2.522353 3.504626 1.521800 13 H 3.821579 4.914763 3.273453 4.133266 2.183069 14 H 3.524219 4.568223 3.289795 4.245227 2.168579 15 C 2.979929 3.732852 2.947455 3.676787 3.232772 16 C 2.615677 3.217032 2.199999 2.577103 2.882263 17 H 3.261722 3.844816 3.644863 4.418597 4.072799 18 C 4.159601 5.045782 3.768038 4.442928 3.504595 19 H 2.585481 2.798747 2.413730 2.489301 3.525149 20 C 3.754922 4.441611 2.837583 2.941170 2.991878 21 O 4.515184 5.367006 3.712081 4.087186 3.383685 22 O 5.132921 6.062493 4.821236 5.570864 4.327282 23 O 4.489813 5.061817 3.366701 3.080466 3.512713 6 7 8 9 10 6 H 0.000000 7 H 1.796825 0.000000 8 C 3.852767 3.414075 0.000000 9 H 4.951241 4.438675 1.099923 0.000000 10 C 3.330197 3.221479 1.384990 2.166184 0.000000 11 H 4.210500 4.178867 2.165630 2.511785 1.102320 12 C 2.180451 2.168342 2.496119 3.479248 1.489756 13 H 2.299174 2.933187 3.383565 4.308466 2.157010 14 H 2.865191 2.257927 3.014981 3.861542 2.119238 15 C 3.506604 4.306926 2.632752 3.247381 2.200000 16 C 3.000057 3.934177 2.972159 3.737329 2.934484 17 H 4.506865 5.067864 2.615704 2.847962 2.417228 18 C 3.414267 4.591984 3.761010 4.465006 2.831900 19 H 3.730957 4.440529 3.243680 3.838651 3.625348 20 C 2.535912 4.037678 4.166279 5.060937 3.778346 21 O 2.866353 4.448471 4.522687 5.387434 3.719977 22 O 4.227266 5.326263 4.490061 5.084168 3.348499 23 O 2.790493 4.380936 5.144930 6.078083 4.843887 11 12 13 14 15 11 H 0.000000 12 C 2.204862 0.000000 13 H 2.499921 1.125988 0.000000 14 H 2.577646 1.125556 1.796923 0.000000 15 C 2.582923 2.841644 2.856278 3.895748 0.000000 16 C 3.672147 3.192307 3.359281 4.291238 1.400215 17 H 2.490645 3.495839 3.612470 4.418390 1.092214 18 C 2.956952 2.916420 2.345424 3.918666 1.488873 19 H 4.404243 4.038718 4.370415 5.077495 2.235097 20 C 4.465625 3.479311 3.274215 4.565106 2.326610 21 O 4.115913 3.331700 2.697906 4.355611 2.360634 22 O 3.087984 3.411623 2.600874 4.197950 2.504879 23 O 5.604214 4.330485 4.126048 5.333560 3.534310 16 17 18 19 20 16 C 0.000000 17 H 2.233369 0.000000 18 C 2.325412 2.255118 0.000000 19 H 1.092893 2.712532 3.357394 0.000000 20 C 1.490201 3.353992 2.279535 2.251713 0.000000 21 O 2.360329 3.351669 1.411176 3.352108 1.410071 22 O 3.534117 2.939891 1.220863 4.548551 3.407452 23 O 2.504434 4.540917 3.408030 2.928782 1.220155 21 22 23 21 O 0.000000 22 O 2.235931 0.000000 23 O 2.236222 4.440885 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276475 -0.723788 -0.668472 2 1 0 2.847359 -1.284169 -1.422927 3 6 0 1.370772 -1.361790 0.163022 4 1 0 1.187035 -2.445340 0.078528 5 6 0 0.999887 -0.737754 1.463543 6 1 0 0.025054 -1.147136 1.841955 7 1 0 1.781257 -1.057827 2.211217 8 6 0 2.289300 0.683327 -0.681219 9 1 0 2.883602 1.218088 -1.436643 10 6 0 1.382032 1.358445 0.118330 11 1 0 1.224970 2.442854 -0.002086 12 6 0 0.949319 0.782649 1.422397 13 1 0 -0.083962 1.144151 1.686013 14 1 0 1.632140 1.195165 2.216414 15 6 0 -0.305686 0.691686 -1.125470 16 6 0 -0.302002 -0.708412 -1.107773 17 1 0 0.079094 1.337785 -1.917576 18 6 0 -1.418161 1.139240 -0.242951 19 1 0 0.087921 -1.374493 -1.881537 20 6 0 -1.430015 -1.140250 -0.234960 21 8 0 -2.079175 0.004011 0.272541 22 8 0 -1.852980 2.222805 0.113874 23 8 0 -1.884845 -2.217965 0.112081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2125627 0.8841127 0.6786156 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5464021769 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.505620181344E-01 A.U. after 14 cycles Convg = 0.4899D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011808 -0.000039749 -0.000632530 2 1 -0.000085982 -0.000129326 -0.000113686 3 6 0.000436721 -0.009104451 0.000674019 4 1 -0.000238136 0.000001252 -0.000021864 5 6 0.000446250 -0.000331237 -0.000309863 6 1 -0.000264894 0.001904113 0.000800068 7 1 -0.000014529 0.000324928 0.000018456 8 6 -0.000068636 0.000326073 -0.000374194 9 1 0.000194077 0.000012285 -0.000021319 10 6 -0.002611133 -0.009153096 -0.000885787 11 1 0.000113471 0.000064197 -0.000130681 12 6 -0.000060478 0.001094874 0.000023758 13 1 0.000032271 -0.001267698 0.000631339 14 1 -0.000294554 -0.000447433 0.000202811 15 6 0.004662756 0.006939620 0.002123853 16 6 -0.001070568 0.010290997 -0.001630099 17 1 0.000147587 -0.000159710 -0.000372675 18 6 0.000082423 0.001204105 -0.000732408 19 1 -0.000290832 0.000146309 -0.000544794 20 6 -0.000779231 -0.002018103 -0.000418199 21 8 -0.000802565 -0.000453217 0.000627330 22 8 0.000690750 0.000570283 0.001174171 23 8 -0.000236576 0.000224983 -0.000087705 ------------------------------------------------------------------- Cartesian Forces: Max 0.010290997 RMS 0.002344329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009048034 RMS 0.001221814 Search for a local minimum. Step number 14 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -2.35D-04 DEPred=-1.88D-04 R= 1.25D+00 SS= 1.41D+00 RLast= 8.99D-02 DXNew= 2.5264D+00 2.6981D-01 Trust test= 1.25D+00 RLast= 8.99D-02 DXMaxT set to 1.50D+00 ITU= 1 0 1 1 1 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00724 0.00897 0.01458 0.01628 0.01800 Eigenvalues --- 0.01865 0.01960 0.02164 0.02310 0.02413 Eigenvalues --- 0.02591 0.03074 0.03497 0.03895 0.04029 Eigenvalues --- 0.04542 0.05372 0.05588 0.06867 0.07117 Eigenvalues --- 0.09132 0.09991 0.11098 0.13151 0.13845 Eigenvalues --- 0.14765 0.14939 0.15094 0.15698 0.15880 Eigenvalues --- 0.16868 0.17506 0.20195 0.21089 0.21355 Eigenvalues --- 0.24126 0.25520 0.27831 0.29684 0.30117 Eigenvalues --- 0.30958 0.31161 0.31470 0.33053 0.33638 Eigenvalues --- 0.33706 0.33748 0.34043 0.34335 0.34428 Eigenvalues --- 0.36127 0.37339 0.41808 0.45028 0.46924 Eigenvalues --- 0.51488 0.60167 0.63159 0.66501 0.98032 Eigenvalues --- 1.084011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-6.36013252D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59064 -0.42589 -0.16475 Iteration 1 RMS(Cart)= 0.01117404 RMS(Int)= 0.00007933 Iteration 2 RMS(Cart)= 0.00007991 RMS(Int)= 0.00004719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004719 Iteration 1 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07796 -0.00011 0.00046 -0.00049 -0.00003 2.07793 R2 2.61761 -0.00072 -0.00011 -0.00222 -0.00233 2.61529 R3 2.65928 -0.00093 0.00312 -0.00335 -0.00023 2.65905 R4 2.08297 -0.00022 -0.00025 -0.00037 -0.00062 2.08235 R5 2.81457 0.00023 0.00127 -0.00014 0.00116 2.81573 R6 4.15740 0.00776 0.00000 0.00000 0.00000 4.15740 R7 4.56129 0.00121 -0.01225 -0.01666 -0.02886 4.53242 R8 2.12213 -0.00007 0.00074 -0.00041 0.00033 2.12246 R9 2.13129 -0.00032 -0.00034 -0.00088 -0.00122 2.13007 R10 2.87579 -0.00009 0.00059 -0.00382 -0.00323 2.87256 R11 4.79218 -0.00158 -0.01730 -0.04839 -0.06570 4.72647 R12 2.07855 -0.00017 0.00067 -0.00060 0.00008 2.07863 R13 2.61725 -0.00095 -0.00019 -0.00302 -0.00321 2.61404 R14 2.08308 -0.00002 -0.00041 -0.00001 -0.00041 2.08267 R15 2.81523 -0.00040 -0.00010 -0.00080 -0.00090 2.81433 R16 4.15740 0.00905 0.00000 0.00000 0.00000 4.15740 R17 2.12781 0.00031 0.00214 -0.00156 0.00059 2.12840 R18 2.12699 0.00039 0.00030 0.00065 0.00095 2.12794 R19 4.43221 0.00080 0.00769 0.00722 0.01492 4.44713 R20 2.64602 -0.00107 -0.00079 -0.00269 -0.00349 2.64253 R21 2.06398 -0.00032 -0.00006 -0.00001 -0.00007 2.06391 R22 2.81356 -0.00082 0.00211 -0.00065 0.00141 2.81498 R23 2.06527 -0.00108 -0.00158 -0.00121 -0.00280 2.06247 R24 2.81607 -0.00150 0.00017 -0.00096 -0.00076 2.81531 R25 2.66674 -0.00111 -0.00060 -0.00251 -0.00313 2.66360 R26 2.30710 -0.00121 0.00005 -0.00114 -0.00109 2.30600 R27 2.66465 -0.00132 0.00080 -0.00049 0.00034 2.66499 R28 2.30576 -0.00023 0.00042 -0.00061 -0.00018 2.30558 A1 2.11366 0.00010 0.00016 0.00105 0.00121 2.11487 A2 2.09281 -0.00007 -0.00012 -0.00157 -0.00169 2.09113 A3 2.06230 -0.00005 -0.00015 -0.00015 -0.00031 2.06199 A4 2.11268 -0.00022 0.00010 -0.00058 -0.00048 2.11220 A5 2.08747 0.00035 -0.00041 0.00315 0.00272 2.09019 A6 2.02339 -0.00012 -0.00129 -0.00139 -0.00267 2.02071 A7 1.93656 0.00018 -0.00074 -0.00197 -0.00270 1.93386 A8 1.86234 -0.00011 -0.00035 0.00220 0.00186 1.86421 A9 1.98588 -0.00042 0.00037 -0.00210 -0.00177 1.98411 A10 1.84893 0.00007 -0.00053 0.00132 0.00078 1.84972 A11 1.92248 0.00014 0.00063 -0.00058 0.00005 1.92253 A12 1.90126 0.00016 0.00055 0.00156 0.00212 1.90338 A13 2.09126 -0.00002 -0.00007 -0.00083 -0.00090 2.09036 A14 2.06714 -0.00011 0.00018 -0.00119 -0.00103 2.06611 A15 2.10998 0.00016 -0.00009 0.00147 0.00138 2.11136 A16 2.10576 -0.00025 0.00090 0.00080 0.00170 2.10746 A17 2.10274 0.00064 -0.00007 0.00138 0.00131 2.10404 A18 2.02024 -0.00042 -0.00090 -0.00127 -0.00218 2.01806 A19 1.98249 -0.00033 0.00046 0.00056 0.00101 1.98350 A20 1.92295 0.00087 0.00029 -0.00347 -0.00319 1.91976 A21 1.90385 0.00024 0.00160 0.00106 0.00267 1.90652 A22 1.92559 0.00000 0.00085 0.00143 0.00229 1.92788 A23 1.87513 -0.00032 -0.00202 -0.00072 -0.00276 1.87237 A24 1.84822 -0.00050 -0.00134 0.00129 -0.00004 1.84818 A25 1.90582 0.00229 -0.00186 -0.00076 -0.00267 1.90316 A26 2.21397 0.00026 0.00073 0.00242 0.00311 2.21708 A27 1.87030 -0.00041 -0.00015 0.00010 -0.00007 1.87023 A28 2.11214 0.00007 -0.00262 -0.00386 -0.00647 2.10567 A29 2.21606 -0.00018 0.00301 0.00243 0.00537 2.22143 A30 1.87043 0.00050 0.00019 0.00005 0.00024 1.87067 A31 2.10380 -0.00006 -0.00009 0.00131 0.00109 2.10490 A32 1.63392 -0.00174 -0.00222 -0.00366 -0.00590 1.62802 A33 1.53850 0.00042 -0.00285 -0.00936 -0.01222 1.52628 A34 1.53115 0.00116 0.00479 0.01684 0.02168 1.55283 A35 1.90149 -0.00008 0.00004 0.00038 0.00036 1.90186 A36 2.35485 0.00065 -0.00080 -0.00170 -0.00251 2.35234 A37 2.02683 -0.00057 0.00077 0.00136 0.00215 2.02898 A38 1.90088 -0.00029 0.00034 -0.00003 0.00017 1.90105 A39 2.35281 0.00031 0.00001 0.00097 0.00068 2.35349 A40 2.02949 -0.00003 0.00027 -0.00094 -0.00097 2.02852 A41 1.88146 0.00029 -0.00025 -0.00035 -0.00053 1.88093 D1 -0.01759 -0.00006 0.00497 0.00082 0.00579 -0.01179 D2 2.74510 -0.00004 -0.00027 0.00417 0.00391 2.74901 D3 2.94222 -0.00015 0.00428 -0.00352 0.00077 2.94299 D4 -0.57828 -0.00013 -0.00095 -0.00017 -0.00112 -0.57940 D5 -0.01689 0.00000 0.00178 0.00284 0.00463 -0.01226 D6 2.94240 0.00015 0.00182 -0.00040 0.00142 2.94382 D7 -2.97893 0.00007 0.00243 0.00685 0.00927 -2.96967 D8 -0.01964 0.00022 0.00247 0.00360 0.00606 -0.01358 D9 2.78578 -0.00007 -0.00060 -0.01053 -0.01114 2.77464 D10 -1.49107 0.00005 -0.00181 -0.00873 -0.01054 -1.50160 D11 0.60617 -0.00008 -0.00114 -0.00655 -0.00768 0.59849 D12 -0.71593 -0.00009 -0.00530 -0.00724 -0.01254 -0.72848 D13 1.29040 0.00003 -0.00650 -0.00544 -0.01194 1.27846 D14 -2.89554 -0.00009 -0.00583 -0.00326 -0.00909 -2.90463 D15 -0.07747 0.00007 0.00184 0.00849 0.01031 -0.06716 D16 2.09292 0.00050 0.00352 0.00809 0.01159 2.10451 D17 -2.16846 0.00052 0.00299 0.00830 0.01128 -2.15718 D18 -2.26459 0.00004 0.00203 0.01317 0.01520 -2.24939 D19 -0.09420 0.00047 0.00372 0.01278 0.01649 -0.07771 D20 1.92761 0.00050 0.00319 0.01298 0.01617 1.94378 D21 1.99768 -0.00022 0.00200 0.01102 0.01301 2.01069 D22 -2.11511 0.00021 0.00369 0.01062 0.01429 -2.10082 D23 -0.09330 0.00024 0.00315 0.01082 0.01398 -0.07932 D24 -2.93624 -0.00022 -0.00196 0.00118 -0.00078 -2.93702 D25 0.56860 -0.00004 -0.00155 -0.00146 -0.00301 0.56558 D26 0.02102 -0.00009 -0.00192 -0.00235 -0.00427 0.01674 D27 -2.75733 0.00009 -0.00151 -0.00500 -0.00651 -2.76384 D28 -0.49200 -0.00001 -0.00076 -0.00513 -0.00589 -0.49789 D29 -2.66097 -0.00090 -0.00214 -0.00208 -0.00421 -2.66518 D30 1.61522 -0.00013 0.00013 -0.00395 -0.00381 1.61141 D31 2.99584 0.00014 -0.00072 -0.00803 -0.00875 2.98709 D32 0.82687 -0.00075 -0.00210 -0.00498 -0.00707 0.81980 D33 -1.18012 0.00002 0.00017 -0.00685 -0.00667 -1.18680 D34 -1.48681 0.00115 -0.00016 -0.00206 -0.00216 -1.48897 D35 0.71601 0.00135 0.00126 -0.00282 -0.00152 0.71449 D36 2.73991 0.00070 -0.00143 -0.00225 -0.00365 2.73626 D37 -0.04183 0.00170 0.00028 0.00915 0.00945 -0.03238 D38 1.85836 0.00166 0.00020 0.00906 0.00932 1.86768 D39 -2.39592 0.00101 0.00085 0.01005 0.01086 -2.38506 D40 0.00263 0.00051 0.00753 0.00670 0.01429 0.01692 D41 -2.68385 -0.00009 0.00075 -0.00223 -0.00146 -2.68531 D42 2.70573 0.00031 0.00188 0.00240 0.00434 2.71007 D43 0.01925 -0.00029 -0.00490 -0.00653 -0.01141 0.00784 D44 1.54100 0.00030 -0.00019 -0.00256 -0.00278 1.53822 D45 -0.01729 0.00046 0.00359 0.00857 0.01216 -0.00513 D46 3.11875 0.00026 0.00432 0.01749 0.02177 3.14051 D47 -2.00821 0.00018 -0.00449 -0.00474 -0.00921 -2.01742 D48 2.71668 0.00034 -0.00072 0.00640 0.00574 2.72242 D49 -0.43046 0.00014 0.00002 0.01531 0.01534 -0.41512 D50 -0.01523 0.00004 0.00467 0.00245 0.00712 -0.00812 D51 3.12498 0.00015 -0.01069 0.00097 -0.00974 3.11524 D52 -2.73684 -0.00047 -0.00259 -0.00617 -0.00874 -2.74558 D53 0.40338 -0.00036 -0.01795 -0.00766 -0.02559 0.37778 D54 -1.61883 0.00127 0.00269 0.00007 0.00280 -1.61603 D55 0.00764 -0.00043 -0.00064 -0.00700 -0.00763 0.00001 D56 -3.12957 -0.00027 -0.00121 -0.01402 -0.01522 3.13840 D57 0.00431 0.00025 -0.00241 0.00294 0.00055 0.00485 D58 -3.13619 0.00015 0.00977 0.00411 0.01386 -3.12233 Item Value Threshold Converged? Maximum Force 0.001308 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.041856 0.001800 NO RMS Displacement 0.011207 0.001200 NO Predicted change in Energy=-1.191300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006448 -0.115753 -0.118178 2 1 0 0.045064 -0.194380 0.977921 3 6 0 1.159031 0.053641 -0.865289 4 1 0 2.145404 0.125205 -0.379281 5 6 0 1.172007 -0.335578 -2.303516 6 1 0 1.998344 0.191551 -2.851952 7 1 0 1.424998 -1.433333 -2.341895 8 6 0 -1.233071 0.043321 -0.764901 9 1 0 -2.158502 0.076594 -0.171275 10 6 0 -1.236215 0.376250 -2.107527 11 1 0 -2.165107 0.697207 -2.606299 12 6 0 -0.154451 -0.106988 -3.009868 13 1 0 -0.014113 0.603924 -3.872111 14 1 0 -0.505173 -1.076222 -3.463288 15 6 0 -0.442677 2.382912 -1.679036 16 6 0 0.791422 2.215407 -1.043129 17 1 0 -1.399876 2.614430 -1.206793 18 6 0 -0.161737 2.813923 -3.076989 19 1 0 0.996921 2.273966 0.027159 20 6 0 1.848291 2.551720 -2.037828 21 8 0 1.233300 2.904990 -3.256758 22 8 0 -0.850080 3.092945 -4.045195 23 8 0 3.067229 2.598918 -2.015365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099594 0.000000 3 C 1.383950 2.167916 0.000000 4 H 2.168264 2.521024 1.101933 0.000000 5 C 2.486474 3.472429 1.490018 2.205107 0.000000 6 H 3.396411 4.316500 2.161086 2.477928 1.123156 7 H 2.948427 3.802683 2.112390 2.607657 1.127184 8 C 1.407111 2.174295 2.394229 3.401396 2.880156 9 H 2.174126 2.499956 3.389425 4.309203 3.976006 10 C 2.396620 3.389289 2.717432 3.805943 2.518858 11 H 3.401074 4.304232 3.807254 4.885417 3.506373 12 C 2.896177 3.993733 2.519971 3.501890 1.520092 13 H 3.822351 4.915648 3.274149 4.134312 2.179457 14 H 3.517672 4.561221 3.285690 4.240292 2.169460 15 C 2.980153 3.733596 2.941624 3.672160 3.222943 16 C 2.627932 3.232455 2.199999 2.577384 2.870704 17 H 3.258332 3.840604 3.636244 4.410219 4.064472 18 C 4.167235 5.053211 3.775606 4.453058 3.506635 19 H 2.590929 2.811176 2.398455 2.470097 3.503201 20 C 3.767340 4.459533 2.844350 2.954154 2.977321 21 O 4.525565 5.380567 3.722208 4.103536 3.378418 22 O 5.143038 6.069553 4.835876 5.587426 4.344773 23 O 4.509672 5.088788 3.382652 3.105767 3.505163 6 7 8 9 10 6 H 0.000000 7 H 1.796978 0.000000 8 C 3.849648 3.425309 0.000000 9 H 4.947586 4.453419 1.099964 0.000000 10 C 3.324252 3.226698 1.383292 2.165520 0.000000 11 H 4.201233 4.183057 2.164950 2.512876 1.102101 12 C 2.179126 2.167958 2.495173 3.479588 1.489279 13 H 2.293634 2.926263 3.384506 4.309601 2.158500 14 H 2.872033 2.260666 3.010731 3.860029 2.117117 15 C 3.483730 4.300153 2.633259 3.245998 2.200000 16 C 2.970605 3.924477 2.982271 3.746559 2.937134 17 H 4.486067 5.064856 2.614134 2.844016 2.418173 18 C 3.404912 4.593177 3.764272 4.463543 2.834891 19 H 3.691691 4.420377 3.252076 3.850261 3.625618 20 C 2.501142 4.018990 4.172194 5.066030 3.775143 21 O 2.848142 4.437879 4.525648 5.387425 3.716687 22 O 4.237385 5.344568 4.495244 5.081102 3.359180 23 O 2.763659 4.366073 5.156289 6.088600 4.844418 11 12 13 14 15 11 H 0.000000 12 C 2.202802 0.000000 13 H 2.497550 1.126300 0.000000 14 H 2.575822 1.126059 1.797544 0.000000 15 C 2.582283 2.837920 2.856229 3.892694 0.000000 16 C 3.672805 3.186889 3.353938 4.286391 1.398369 17 H 2.493981 3.494035 3.614747 4.417372 1.092175 18 C 2.952207 2.921691 2.353319 3.924334 1.489621 19 H 4.406778 4.027174 4.360681 5.065892 2.235042 20 C 4.457549 3.467646 3.259916 4.553317 2.325030 21 O 4.104458 3.325480 2.688793 4.349137 2.360227 22 O 3.088572 3.434439 2.631354 4.223686 2.503764 23 O 5.598487 4.323215 4.113658 5.325899 3.532594 16 17 18 19 20 16 C 0.000000 17 H 2.233337 0.000000 18 C 2.324504 2.251759 0.000000 19 H 1.091410 2.717203 3.357049 0.000000 20 C 1.489800 3.353378 2.277898 2.250811 0.000000 21 O 2.360282 3.349686 1.409517 3.352339 1.410250 22 O 3.532280 2.930491 1.220283 4.546010 3.406414 23 O 2.504321 4.539721 3.405804 2.926376 1.220058 21 22 23 21 O 0.000000 22 O 2.235494 0.000000 23 O 2.235628 4.439548 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290148 0.703344 -0.673089 2 1 0 -2.868042 1.248576 -1.433264 3 6 0 -1.384984 1.357533 0.144243 4 1 0 -1.211893 2.441395 0.046571 5 6 0 -0.998445 0.754758 1.450920 6 1 0 -0.018429 1.171325 1.808018 7 1 0 -1.769260 1.086229 2.203592 8 6 0 -2.290892 -0.703763 -0.669833 9 1 0 -2.879084 -1.251325 -1.420918 10 6 0 -1.377850 -1.359877 0.135999 11 1 0 -1.210028 -2.443995 0.030404 12 6 0 -0.945623 -0.764282 1.430757 13 1 0 0.089382 -1.117247 1.700443 14 1 0 -1.627669 -1.169848 2.229719 15 6 0 0.304251 -0.694550 -1.116151 16 6 0 0.301536 0.703793 -1.108063 17 1 0 -0.077913 -1.348489 -1.903019 18 6 0 1.423380 -1.136873 -0.238158 19 1 0 -0.094800 1.368543 -1.877610 20 6 0 1.425805 1.141020 -0.233790 21 8 0 2.078268 -0.000060 0.277124 22 8 0 1.869418 -2.219214 0.106339 23 8 0 1.885510 2.220302 0.101419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2155848 0.8820024 0.6770040 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5500892033 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.507392548007E-01 A.U. after 19 cycles Convg = 0.4342D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270488 0.000428521 0.000152264 2 1 0.000060297 -0.000232024 -0.000055598 3 6 0.001650728 -0.010527724 0.000052859 4 1 0.000020972 0.000061550 0.000177357 5 6 0.001032247 -0.000144231 0.000677972 6 1 -0.000151805 0.001527416 0.000620734 7 1 0.000001397 0.000045982 0.000035725 8 6 -0.000668608 0.000407991 0.000399621 9 1 0.000097827 -0.000177187 -0.000095620 10 6 -0.003183335 -0.008752274 -0.002407355 11 1 -0.000189611 0.000124263 -0.000088373 12 6 -0.000617957 0.000796186 -0.001180624 13 1 -0.000357601 -0.001157503 0.000772227 14 1 -0.000004393 -0.000323788 0.000235675 15 6 0.003633131 0.008634929 0.001767166 16 6 -0.000904742 0.008842361 -0.001712555 17 1 0.000061907 -0.000427267 0.000003150 18 6 -0.000520032 0.000824626 0.000125034 19 1 -0.000240807 0.000798963 0.000457966 20 6 -0.000166861 -0.000301361 -0.000011452 21 8 0.000158265 -0.000548402 0.000264401 22 8 0.000087687 0.000449724 -0.000024973 23 8 -0.000069194 -0.000350751 -0.000165600 ------------------------------------------------------------------- Cartesian Forces: Max 0.010527724 RMS 0.002383633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008811390 RMS 0.001163406 Search for a local minimum. Step number 15 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -1.77D-04 DEPred=-1.19D-04 R= 1.49D+00 SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.5264D+00 3.3108D-01 Trust test= 1.49D+00 RLast= 1.10D-01 DXMaxT set to 1.50D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00560 0.00759 0.01357 0.01576 0.01798 Eigenvalues --- 0.01852 0.01999 0.02165 0.02310 0.02520 Eigenvalues --- 0.02698 0.03070 0.03318 0.03688 0.04007 Eigenvalues --- 0.04439 0.05319 0.05530 0.06857 0.07200 Eigenvalues --- 0.09121 0.10010 0.11063 0.13160 0.13941 Eigenvalues --- 0.14758 0.15069 0.15235 0.15697 0.15884 Eigenvalues --- 0.16902 0.17503 0.20200 0.21074 0.21446 Eigenvalues --- 0.24224 0.25563 0.27839 0.30125 0.30250 Eigenvalues --- 0.31007 0.31151 0.31743 0.33261 0.33642 Eigenvalues --- 0.33707 0.33758 0.34280 0.34479 0.35783 Eigenvalues --- 0.36127 0.38776 0.41889 0.45188 0.47633 Eigenvalues --- 0.51661 0.59993 0.63741 0.66319 0.98187 Eigenvalues --- 1.082461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-3.55332472D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54528 -0.07922 -0.17727 -0.28879 Iteration 1 RMS(Cart)= 0.01317424 RMS(Int)= 0.00010063 Iteration 2 RMS(Cart)= 0.00010806 RMS(Int)= 0.00005121 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005121 Iteration 1 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07793 -0.00004 0.00037 -0.00031 0.00006 2.07799 R2 2.61529 0.00001 -0.00147 -0.00060 -0.00207 2.61322 R3 2.65905 0.00050 0.00243 0.00046 0.00291 2.66196 R4 2.08235 0.00010 -0.00060 0.00053 -0.00007 2.08228 R5 2.81573 0.00011 0.00147 -0.00147 0.00001 2.81574 R6 4.15740 0.00798 0.00000 0.00000 0.00000 4.15740 R7 4.53242 0.00197 -0.03441 0.00369 -0.03064 4.50179 R8 2.12246 0.00000 0.00117 -0.00033 0.00084 2.12330 R9 2.13007 -0.00005 -0.00070 -0.00025 -0.00095 2.12912 R10 2.87256 0.00148 -0.00144 0.00311 0.00166 2.87422 R11 4.72647 -0.00127 -0.04923 -0.03577 -0.08502 4.64146 R12 2.07863 -0.00014 0.00077 -0.00070 0.00007 2.07870 R13 2.61404 0.00046 -0.00172 0.00003 -0.00168 2.61236 R14 2.08267 0.00024 -0.00077 0.00092 0.00015 2.08282 R15 2.81433 -0.00013 -0.00009 -0.00081 -0.00090 2.81343 R16 4.15740 0.00881 0.00000 0.00000 0.00000 4.15740 R17 2.12840 0.00009 0.00275 -0.00332 -0.00054 2.12786 R18 2.12794 0.00019 0.00070 0.00040 0.00110 2.12904 R19 4.44713 0.00108 0.02680 0.01163 0.03843 4.48556 R20 2.64253 -0.00014 -0.00290 -0.00016 -0.00306 2.63947 R21 2.06391 -0.00014 -0.00007 -0.00010 -0.00017 2.06374 R22 2.81498 -0.00056 0.00262 -0.00078 0.00178 2.81676 R23 2.06247 -0.00034 -0.00292 0.00111 -0.00184 2.06063 R24 2.81531 -0.00074 -0.00038 -0.00107 -0.00142 2.81390 R25 2.66360 0.00012 -0.00240 0.00036 -0.00207 2.66153 R26 2.30600 0.00007 -0.00046 0.00016 -0.00030 2.30570 R27 2.66499 -0.00071 0.00092 -0.00021 0.00072 2.66571 R28 2.30558 -0.00009 0.00008 -0.00012 -0.00005 2.30553 A1 2.11487 -0.00012 0.00080 -0.00045 0.00036 2.11524 A2 2.09113 0.00001 -0.00136 -0.00037 -0.00171 2.08942 A3 2.06199 0.00014 -0.00005 0.00182 0.00173 2.06372 A4 2.11220 -0.00010 0.00054 -0.00099 -0.00042 2.11177 A5 2.09019 -0.00001 0.00153 0.00244 0.00387 2.09406 A6 2.02071 0.00016 -0.00292 0.00036 -0.00252 2.01819 A7 1.93386 -0.00007 -0.00335 -0.00131 -0.00461 1.92925 A8 1.86421 -0.00016 0.00066 0.00015 0.00083 1.86504 A9 1.98411 0.00010 0.00025 0.00008 0.00020 1.98430 A10 1.84972 0.00012 0.00039 0.00098 0.00134 1.85106 A11 1.92253 0.00007 0.00031 0.00035 0.00068 1.92322 A12 1.90338 -0.00006 0.00190 -0.00017 0.00176 1.90514 A13 2.09036 -0.00002 -0.00098 0.00006 -0.00092 2.08944 A14 2.06611 0.00007 0.00023 0.00024 0.00043 2.06654 A15 2.11136 -0.00001 0.00049 0.00102 0.00152 2.11288 A16 2.10746 -0.00012 0.00192 0.00010 0.00204 2.10950 A17 2.10404 0.00013 -0.00001 0.00001 -0.00004 2.10401 A18 2.01806 -0.00001 -0.00167 0.00034 -0.00131 2.01675 A19 1.98350 -0.00020 0.00100 0.00133 0.00225 1.98575 A20 1.91976 0.00078 -0.00206 0.00213 0.00010 1.91986 A21 1.90652 -0.00001 0.00353 -0.00177 0.00179 1.90832 A22 1.92788 -0.00014 0.00264 -0.00374 -0.00109 1.92679 A23 1.87237 -0.00018 -0.00291 -0.00042 -0.00332 1.86905 A24 1.84818 -0.00027 -0.00241 0.00250 0.00008 1.84826 A25 1.90316 0.00218 -0.00814 -0.00051 -0.00870 1.89446 A26 2.21708 0.00002 0.00283 0.00062 0.00341 2.22049 A27 1.87023 -0.00025 0.00013 0.00061 0.00073 1.87096 A28 2.10567 0.00042 -0.00550 0.00040 -0.00508 2.10060 A29 2.22143 -0.00020 0.00718 -0.00253 0.00456 2.22599 A30 1.87067 0.00044 -0.00001 0.00033 0.00027 1.87095 A31 2.10490 -0.00004 -0.00006 0.00029 0.00002 2.10492 A32 1.62802 -0.00123 -0.00333 -0.00349 -0.00688 1.62114 A33 1.52628 0.00001 -0.01130 -0.00133 -0.01266 1.51362 A34 1.55283 0.00097 0.01386 0.00812 0.02206 1.57489 A35 1.90186 -0.00019 0.00008 -0.00123 -0.00125 1.90061 A36 2.35234 0.00057 -0.00237 0.00085 -0.00154 2.35080 A37 2.02898 -0.00038 0.00229 0.00037 0.00273 2.03172 A38 1.90105 -0.00031 0.00057 -0.00079 -0.00030 1.90074 A39 2.35349 0.00023 0.00005 0.00086 0.00072 2.35421 A40 2.02852 0.00009 -0.00022 -0.00006 -0.00048 2.02805 A41 1.88093 0.00031 -0.00060 0.00108 0.00050 1.88143 D1 -0.01179 -0.00018 0.00799 -0.00665 0.00136 -0.01044 D2 2.74901 -0.00001 0.00474 -0.00110 0.00367 2.75268 D3 2.94299 0.00001 0.00409 -0.00060 0.00352 2.94651 D4 -0.57940 0.00018 0.00084 0.00496 0.00583 -0.57356 D5 -0.01226 -0.00001 0.00330 0.00158 0.00489 -0.00737 D6 2.94382 0.00026 0.00172 0.00955 0.01129 2.95512 D7 -2.96967 -0.00018 0.00692 -0.00438 0.00254 -2.96713 D8 -0.01358 0.00009 0.00534 0.00359 0.00894 -0.00464 D9 2.77464 -0.00011 -0.01118 -0.01341 -0.02459 2.75005 D10 -1.50160 -0.00010 -0.01207 -0.01284 -0.02489 -1.52650 D11 0.59849 -0.00022 -0.00911 -0.01290 -0.02199 0.57650 D12 -0.72848 0.00000 -0.01360 -0.00845 -0.02205 -0.75053 D13 1.27846 0.00001 -0.01449 -0.00788 -0.02235 1.25611 D14 -2.90463 -0.00011 -0.01152 -0.00794 -0.01945 -2.92408 D15 -0.06716 0.00001 0.01060 0.01086 0.02146 -0.04571 D16 2.10451 0.00028 0.01321 0.00857 0.02176 2.12628 D17 -2.15718 0.00038 0.01117 0.01177 0.02295 -2.13423 D18 -2.24939 -0.00002 0.01462 0.01226 0.02688 -2.22250 D19 -0.07771 0.00025 0.01723 0.00996 0.02719 -0.05052 D20 1.94378 0.00035 0.01519 0.01317 0.02838 1.97216 D21 2.01069 -0.00017 0.01289 0.01098 0.02386 2.03456 D22 -2.10082 0.00010 0.01550 0.00869 0.02417 -2.07665 D23 -0.07932 0.00020 0.01347 0.01189 0.02536 -0.05397 D24 -2.93702 -0.00020 -0.00296 -0.00373 -0.00670 -2.94372 D25 0.56558 -0.00020 -0.00338 -0.00529 -0.00869 0.55690 D26 0.01674 0.00007 -0.00472 0.00423 -0.00048 0.01626 D27 -2.76384 0.00006 -0.00514 0.00267 -0.00247 -2.76631 D28 -0.49789 0.00023 -0.00521 -0.00272 -0.00791 -0.50581 D29 -2.66518 -0.00053 -0.00528 -0.00361 -0.00887 -2.67406 D30 1.61141 -0.00004 -0.00217 -0.00440 -0.00657 1.60483 D31 2.98709 0.00025 -0.00630 -0.00416 -0.01045 2.97664 D32 0.81980 -0.00051 -0.00637 -0.00505 -0.01141 0.80839 D33 -1.18680 -0.00002 -0.00326 -0.00585 -0.00911 -1.19590 D34 -1.48897 0.00095 -0.00307 0.00748 0.00450 -1.48447 D35 0.71449 0.00115 -0.00138 0.00803 0.00668 0.72117 D36 2.73626 0.00071 -0.00481 0.00706 0.00228 2.73854 D37 -0.03238 0.00111 0.00916 -0.00902 0.00015 -0.03223 D38 1.86768 0.00095 0.00872 -0.01022 -0.00136 1.86632 D39 -2.38506 0.00051 0.01083 -0.01027 0.00047 -2.38459 D40 0.01692 0.00022 0.01611 -0.00942 0.00680 0.02372 D41 -2.68531 -0.00030 0.00025 -0.00507 -0.00482 -2.69014 D42 2.71007 0.00076 0.00846 -0.00551 0.00310 2.71317 D43 0.00784 0.00024 -0.00739 -0.00115 -0.00853 -0.00069 D44 1.53822 -0.00042 -0.00410 0.00169 -0.00244 1.53577 D45 -0.00513 0.00000 0.00900 0.00435 0.01335 0.00822 D46 3.14051 -0.00021 0.01199 0.00976 0.02170 -3.12098 D47 -2.01742 -0.00003 -0.00877 0.00537 -0.00336 -2.02078 D48 2.72242 0.00039 0.00433 0.00803 0.01243 2.73485 D49 -0.41512 0.00017 0.00732 0.01344 0.02077 -0.39435 D50 -0.00812 -0.00040 0.00348 -0.00239 0.00107 -0.00704 D51 3.11524 0.00042 -0.00110 -0.00184 -0.00297 3.11227 D52 -2.74558 -0.00082 -0.01346 0.00247 -0.01095 -2.75652 D53 0.37778 0.00000 -0.01804 0.00302 -0.01499 0.36279 D54 -1.61603 0.00104 0.00062 -0.00172 -0.00104 -1.61707 D55 0.00001 -0.00025 -0.00677 -0.00583 -0.01259 -0.01258 D56 3.13840 -0.00008 -0.00915 -0.01011 -0.01923 3.11917 D57 0.00485 0.00040 0.00217 0.00511 0.00731 0.01216 D58 -3.12233 -0.00025 0.00582 0.00466 0.01049 -3.11184 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.056327 0.001800 NO RMS Displacement 0.013174 0.001200 NO Predicted change in Energy=-1.056518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000330 -0.116702 -0.116410 2 1 0 0.033255 -0.200750 0.979505 3 6 0 1.156240 0.049446 -0.857054 4 1 0 2.140738 0.111725 -0.366072 5 6 0 1.177481 -0.327043 -2.298574 6 1 0 1.997020 0.221357 -2.837177 7 1 0 1.449300 -1.419368 -2.347030 8 6 0 -1.237928 0.049623 -0.767060 9 1 0 -2.164253 0.087320 -0.175030 10 6 0 -1.236316 0.375718 -2.110448 11 1 0 -2.162037 0.696018 -2.615671 12 6 0 -0.151516 -0.111559 -3.006163 13 1 0 -0.015417 0.590782 -3.875707 14 1 0 -0.500869 -1.086850 -3.448969 15 6 0 -0.440107 2.380542 -1.678322 16 6 0 0.795448 2.211123 -1.049349 17 1 0 -1.396598 2.611079 -1.204378 18 6 0 -0.166525 2.820533 -3.075943 19 1 0 1.009515 2.259994 0.018751 20 6 0 1.847693 2.542927 -2.049329 21 8 0 1.226972 2.897272 -3.265481 22 8 0 -0.861690 3.121780 -4.032342 23 8 0 3.066722 2.589683 -2.033140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099626 0.000000 3 C 1.382855 2.167174 0.000000 4 H 2.166992 2.519862 1.101897 0.000000 5 C 2.488326 3.474335 1.490025 2.203393 0.000000 6 H 3.391700 4.312958 2.158090 2.477707 1.123602 7 H 2.961776 3.815239 2.112659 2.597408 1.126680 8 C 1.408650 2.174645 2.395859 3.402944 2.884720 9 H 2.174967 2.498995 3.390025 4.309297 3.980995 10 C 2.397490 3.389975 2.720620 3.810122 2.521047 11 H 3.403330 4.306831 3.810742 4.890395 3.507076 12 C 2.893744 3.990945 2.520876 3.503478 1.520969 13 H 3.825323 4.919550 3.283000 4.146810 2.180081 14 H 3.506899 4.547729 3.279513 4.233075 2.171998 15 C 2.978218 3.735129 2.942247 3.678354 3.214393 16 C 2.630847 3.242579 2.199999 2.585371 2.854609 17 H 3.252057 3.836692 3.633122 4.411606 4.056563 18 C 4.173012 5.061099 3.788416 4.472639 3.509685 19 H 2.585615 2.816273 2.382243 2.458213 3.477206 20 C 3.771280 4.471441 2.849048 2.971527 2.957708 21 O 4.528282 5.389119 3.730367 4.123204 3.366536 22 O 5.154161 6.079370 4.857338 5.613959 4.365610 23 O 4.516761 5.105337 3.389089 3.126793 3.485251 6 7 8 9 10 6 H 0.000000 7 H 1.797838 0.000000 8 C 3.844446 3.446075 0.000000 9 H 4.941780 4.477215 1.100000 0.000000 10 C 3.317593 3.238956 1.382400 2.165660 0.000000 11 H 4.191911 4.193898 2.165449 2.515402 1.102181 12 C 2.180733 2.169661 2.493963 3.479365 1.488804 13 H 2.294541 2.919409 3.383943 4.308826 2.157078 14 H 2.885333 2.264508 3.004574 3.855412 2.114623 15 C 3.456098 4.296085 2.626804 3.239049 2.200000 16 C 2.932451 3.910494 2.981004 3.746306 2.936444 17 H 4.460206 5.064513 2.603359 2.831645 2.417331 18 C 3.390228 4.595538 3.762551 4.458326 2.837914 19 H 3.645206 4.396366 3.248729 3.851087 3.623222 20 C 2.456154 3.993386 4.169153 5.063469 3.769833 21 O 2.817257 4.418865 4.519618 5.380254 3.709464 22 O 4.244183 5.366841 4.499085 5.077743 3.372666 23 O 2.720240 4.334406 5.156052 6.089129 4.839809 11 12 13 14 15 11 H 0.000000 12 C 2.201558 0.000000 13 H 2.491333 1.126016 0.000000 14 H 2.575361 1.126640 1.797837 0.000000 15 C 2.584819 2.838489 2.865677 3.893802 0.000000 16 C 3.673639 3.181307 3.357276 4.279631 1.396748 17 H 2.499021 3.494198 3.622880 4.417601 1.092082 18 C 2.950844 2.932961 2.373657 3.939363 1.490565 19 H 4.409642 4.015266 4.359306 5.050515 2.235171 20 C 4.450814 3.458130 3.258482 4.544229 2.323369 21 O 4.093062 3.319720 2.689945 4.346531 2.359075 22 O 3.095510 3.465815 2.673325 4.264163 2.503713 23 O 5.591532 4.312834 4.109773 5.314995 3.530933 16 17 18 19 20 16 C 0.000000 17 H 2.233621 0.000000 18 C 2.324619 2.249379 0.000000 19 H 1.090436 2.721890 3.357738 0.000000 20 C 1.489051 3.353208 2.277734 2.249343 0.000000 21 O 2.359715 3.348607 1.408420 3.352549 1.410631 22 O 3.531805 2.923067 1.220124 4.544825 3.407076 23 O 2.503964 4.539661 3.405087 2.924217 1.220033 21 22 23 21 O 0.000000 22 O 2.236289 0.000000 23 O 2.235611 4.439860 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301323 0.673103 -0.680556 2 1 0 -2.891208 1.199479 -1.444847 3 6 0 -1.405046 1.351173 0.125170 4 1 0 -1.251776 2.436779 0.014967 5 6 0 -0.996735 0.772312 1.436038 6 1 0 -0.009841 1.197393 1.764410 7 1 0 -1.753345 1.118187 2.195854 8 6 0 -2.282020 -0.735276 -0.660824 9 1 0 -2.862718 -1.299048 -1.405774 10 6 0 -1.365671 -1.368970 0.157570 11 1 0 -1.185142 -2.452838 0.071305 12 6 0 -0.941896 -0.747655 1.442452 13 1 0 0.091688 -1.094545 1.724026 14 1 0 -1.628803 -1.142392 2.243488 15 6 0 0.306500 -0.700854 -1.106339 16 6 0 0.294341 0.695839 -1.108774 17 1 0 -0.072712 -1.366185 -1.884913 18 6 0 1.435149 -1.130248 -0.232523 19 1 0 -0.112493 1.355399 -1.875923 20 6 0 1.413582 1.147381 -0.236604 21 8 0 2.073959 0.014276 0.282874 22 8 0 1.900515 -2.207815 0.100623 23 8 0 1.867408 2.231907 0.089471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2165105 0.8816292 0.6761388 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5683608291 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.508520120028E-01 A.U. after 14 cycles Convg = 0.5404D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000671649 0.000397603 -0.000014540 2 1 0.000091603 -0.000086554 -0.000055711 3 6 0.001447774 -0.011686922 -0.000368232 4 1 0.000058553 0.000275187 0.000274438 5 6 0.000375301 0.000113753 0.000566798 6 1 -0.000291857 0.000875777 0.000237237 7 1 -0.000100455 -0.000111512 -0.000135836 8 6 0.000028661 -0.000395985 0.000786743 9 1 0.000157365 -0.000073158 -0.000141264 10 6 -0.003277479 -0.008904198 -0.002191918 11 1 -0.000215829 0.000187251 0.000108195 12 6 -0.000134398 0.000285898 -0.001393700 13 1 -0.000168452 -0.000819422 0.000794812 14 1 0.000398594 -0.000165174 0.000329690 15 6 0.002779673 0.010030199 0.001227773 16 6 -0.000658558 0.008937139 -0.001358582 17 1 0.000017297 -0.000473751 0.000338090 18 6 -0.000853373 0.000237569 0.000803800 19 1 -0.000278874 0.001444635 0.001201852 20 6 0.000260345 0.000411976 -0.000271933 21 8 0.000876466 -0.000103381 -0.000210046 22 8 0.000194844 0.000065361 -0.000301157 23 8 -0.000035553 -0.000442291 -0.000226510 ------------------------------------------------------------------- Cartesian Forces: Max 0.011686922 RMS 0.002523307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009586666 RMS 0.001251340 Search for a local minimum. Step number 16 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -1.13D-04 DEPred=-1.06D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 1.51D-01 DXNew= 2.5264D+00 4.5167D-01 Trust test= 1.07D+00 RLast= 1.51D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00489 0.00733 0.01385 0.01554 0.01772 Eigenvalues --- 0.01856 0.02000 0.02167 0.02338 0.02469 Eigenvalues --- 0.02674 0.03015 0.03271 0.03703 0.03994 Eigenvalues --- 0.04472 0.05308 0.05541 0.06875 0.07328 Eigenvalues --- 0.09157 0.10065 0.11107 0.13208 0.14024 Eigenvalues --- 0.14717 0.15098 0.15283 0.15717 0.15896 Eigenvalues --- 0.16930 0.17539 0.20283 0.21090 0.21476 Eigenvalues --- 0.24290 0.25587 0.27932 0.30150 0.30284 Eigenvalues --- 0.31024 0.31116 0.31906 0.33299 0.33643 Eigenvalues --- 0.33708 0.33756 0.34313 0.34488 0.35712 Eigenvalues --- 0.36671 0.37952 0.42200 0.45562 0.49088 Eigenvalues --- 0.51778 0.59797 0.64680 0.67262 0.98389 Eigenvalues --- 1.084361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.66592473D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30982 -0.18089 -0.51537 0.24531 0.14113 Iteration 1 RMS(Cart)= 0.00711134 RMS(Int)= 0.00003827 Iteration 2 RMS(Cart)= 0.00002901 RMS(Int)= 0.00003012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003012 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07799 -0.00005 -0.00029 0.00041 0.00012 2.07811 R2 2.61322 0.00008 -0.00084 0.00060 -0.00024 2.61298 R3 2.66196 -0.00062 -0.00119 0.00126 0.00008 2.66204 R4 2.08228 0.00019 0.00007 0.00023 0.00030 2.08259 R5 2.81574 0.00032 -0.00064 -0.00017 -0.00083 2.81491 R6 4.15740 0.00847 0.00000 0.00000 0.00000 4.15740 R7 4.50179 0.00289 -0.00331 0.01020 0.00688 4.50866 R8 2.12330 -0.00012 -0.00027 0.00045 0.00019 2.12349 R9 2.12912 0.00009 -0.00028 0.00020 -0.00008 2.12904 R10 2.87422 0.00035 -0.00026 0.00055 0.00029 2.87451 R11 4.64146 -0.00084 -0.02354 -0.01907 -0.04261 4.59885 R12 2.07870 -0.00021 -0.00045 0.00025 -0.00020 2.07850 R13 2.61236 0.00048 -0.00085 0.00111 0.00027 2.61263 R14 2.08282 0.00019 0.00031 -0.00013 0.00018 2.08300 R15 2.81343 0.00032 -0.00043 0.00106 0.00063 2.81406 R16 4.15740 0.00959 0.00000 0.00000 0.00000 4.15740 R17 2.12786 0.00018 -0.00164 -0.00012 -0.00177 2.12610 R18 2.12904 -0.00011 0.00028 0.00003 0.00030 2.12935 R19 4.48556 0.00082 0.00615 0.01468 0.02082 4.50639 R20 2.63947 0.00079 -0.00080 0.00138 0.00058 2.64005 R21 2.06374 0.00003 -0.00003 0.00007 0.00005 2.06378 R22 2.81676 -0.00064 -0.00069 0.00089 0.00024 2.81700 R23 2.06063 0.00006 0.00013 0.00094 0.00107 2.06170 R24 2.81390 0.00006 -0.00062 0.00121 0.00055 2.81445 R25 2.66153 0.00086 -0.00061 0.00125 0.00066 2.66218 R26 2.30570 0.00014 -0.00029 0.00024 -0.00004 2.30566 R27 2.66571 -0.00065 -0.00028 0.00063 0.00034 2.66605 R28 2.30553 -0.00006 -0.00028 0.00032 0.00004 2.30557 A1 2.11524 -0.00009 0.00016 -0.00040 -0.00024 2.11500 A2 2.08942 0.00009 -0.00060 0.00100 0.00040 2.08982 A3 2.06372 0.00000 0.00055 -0.00037 0.00017 2.06389 A4 2.11177 -0.00029 -0.00041 -0.00113 -0.00154 2.11023 A5 2.09406 0.00014 0.00174 0.00072 0.00246 2.09652 A6 2.01819 0.00020 -0.00019 0.00065 0.00047 2.01866 A7 1.92925 0.00017 -0.00102 -0.00040 -0.00143 1.92782 A8 1.86504 -0.00002 0.00075 0.00136 0.00212 1.86716 A9 1.98430 0.00007 -0.00060 0.00006 -0.00057 1.98374 A10 1.85106 0.00009 0.00078 0.00038 0.00117 1.85222 A11 1.92322 -0.00020 -0.00015 -0.00112 -0.00126 1.92195 A12 1.90514 -0.00010 0.00039 -0.00017 0.00023 1.90537 A13 2.08944 0.00001 -0.00026 0.00046 0.00019 2.08963 A14 2.06654 0.00003 -0.00025 -0.00103 -0.00129 2.06526 A15 2.11288 -0.00003 0.00075 -0.00015 0.00059 2.11347 A16 2.10950 -0.00038 0.00020 -0.00048 -0.00027 2.10922 A17 2.10401 0.00025 0.00034 -0.00107 -0.00074 2.10326 A18 2.01675 0.00010 -0.00014 0.00072 0.00058 2.01733 A19 1.98575 -0.00041 0.00051 -0.00074 -0.00025 1.98550 A20 1.91986 0.00067 -0.00045 -0.00148 -0.00193 1.91793 A21 1.90832 -0.00009 -0.00031 -0.00183 -0.00214 1.90618 A22 1.92679 0.00010 -0.00075 0.00262 0.00188 1.92867 A23 1.86905 -0.00001 -0.00010 -0.00012 -0.00022 1.86882 A24 1.84826 -0.00028 0.00118 0.00173 0.00290 1.85115 A25 1.89446 0.00238 -0.00073 -0.00489 -0.00563 1.88883 A26 2.22049 -0.00012 0.00086 -0.00168 -0.00078 2.21971 A27 1.87096 -0.00044 0.00025 0.00001 0.00027 1.87123 A28 2.10060 0.00083 -0.00071 0.00127 0.00056 2.10115 A29 2.22599 -0.00023 -0.00026 -0.00264 -0.00285 2.22314 A30 1.87095 0.00039 0.00005 -0.00037 -0.00034 1.87061 A31 2.10492 0.00006 0.00033 0.00107 0.00149 2.10641 A32 1.62114 -0.00109 -0.00178 -0.00047 -0.00225 1.61889 A33 1.51362 0.00014 -0.00313 -0.00413 -0.00726 1.50636 A34 1.57489 0.00070 0.00686 0.00194 0.00879 1.58368 A35 1.90061 0.00013 -0.00034 0.00019 -0.00014 1.90046 A36 2.35080 0.00058 -0.00020 0.00079 0.00057 2.35138 A37 2.03172 -0.00070 0.00051 -0.00096 -0.00045 2.03127 A38 1.90074 -0.00027 -0.00034 0.00047 0.00021 1.90096 A39 2.35421 0.00025 0.00037 0.00008 0.00065 2.35486 A40 2.02805 0.00004 -0.00047 -0.00050 -0.00077 2.02728 A41 1.88143 0.00019 0.00028 -0.00031 -0.00009 1.88134 D1 -0.01044 -0.00017 -0.00228 -0.00154 -0.00382 -0.01425 D2 2.75268 0.00001 0.00122 -0.00067 0.00056 2.75324 D3 2.94651 -0.00009 -0.00167 0.00000 -0.00167 2.94484 D4 -0.57356 0.00010 0.00182 0.00088 0.00271 -0.57085 D5 -0.00737 0.00000 0.00108 0.00272 0.00380 -0.00357 D6 2.95512 0.00000 0.00259 -0.00179 0.00082 2.95593 D7 -2.96713 -0.00006 0.00040 0.00135 0.00175 -2.96538 D8 -0.00464 -0.00006 0.00192 -0.00316 -0.00123 -0.00587 D9 2.75005 -0.00009 -0.00769 -0.00349 -0.01119 2.73886 D10 -1.52650 0.00010 -0.00686 -0.00249 -0.00936 -1.53585 D11 0.57650 0.00000 -0.00622 -0.00174 -0.00796 0.56854 D12 -0.75053 -0.00002 -0.00444 -0.00304 -0.00748 -0.75801 D13 1.25611 0.00017 -0.00361 -0.00204 -0.00565 1.25046 D14 -2.92408 0.00007 -0.00297 -0.00128 -0.00425 -2.92833 D15 -0.04571 -0.00007 0.00604 0.00463 0.01066 -0.03505 D16 2.12628 0.00028 0.00507 0.00638 0.01145 2.13773 D17 -2.13423 0.00028 0.00605 0.00657 0.01262 -2.12161 D18 -2.22250 -0.00018 0.00797 0.00600 0.01397 -2.20854 D19 -0.05052 0.00017 0.00700 0.00775 0.01476 -0.03576 D20 1.97216 0.00017 0.00798 0.00794 0.01593 1.98809 D21 2.03456 -0.00012 0.00688 0.00628 0.01315 2.04770 D22 -2.07665 0.00023 0.00591 0.00803 0.01393 -2.06271 D23 -0.05397 0.00023 0.00689 0.00821 0.01510 -0.03886 D24 -2.94372 0.00001 -0.00068 0.00367 0.00298 -2.94074 D25 0.55690 0.00007 -0.00196 0.00625 0.00429 0.56118 D26 0.01626 0.00001 0.00074 -0.00083 -0.00009 0.01617 D27 -2.76631 0.00007 -0.00053 0.00175 0.00122 -2.76509 D28 -0.50581 0.00011 -0.00242 -0.00708 -0.00951 -0.51532 D29 -2.67406 -0.00054 -0.00162 -0.00662 -0.00824 -2.68230 D30 1.60483 -0.00027 -0.00257 -0.00993 -0.01251 1.59232 D31 2.97664 0.00026 -0.00369 -0.00442 -0.00812 2.96852 D32 0.80839 -0.00040 -0.00289 -0.00396 -0.00685 0.80154 D33 -1.19590 -0.00012 -0.00385 -0.00727 -0.01112 -1.20702 D34 -1.48447 0.00098 0.00159 -0.00135 0.00024 -1.48423 D35 0.72117 0.00101 0.00137 -0.00148 -0.00013 0.72104 D36 2.73854 0.00089 0.00153 0.00061 0.00214 2.74068 D37 -0.03223 0.00103 0.00028 0.00369 0.00397 -0.02827 D38 1.86632 0.00121 -0.00008 0.00376 0.00370 1.87002 D39 -2.38459 0.00046 0.00010 0.00277 0.00285 -2.38175 D40 0.02372 0.00019 -0.00147 -0.00735 -0.00887 0.01485 D41 -2.69014 -0.00039 -0.00227 -0.00292 -0.00520 -2.69534 D42 2.71317 0.00103 -0.00068 -0.00783 -0.00855 2.70462 D43 -0.00069 0.00045 -0.00147 -0.00340 -0.00488 -0.00557 D44 1.53577 -0.00045 -0.00048 -0.00121 -0.00168 1.53409 D45 0.00822 -0.00023 0.00345 0.00331 0.00676 0.01498 D46 -3.12098 -0.00048 0.00739 0.00115 0.00855 -3.11243 D47 -2.02078 0.00006 0.00075 -0.00253 -0.00180 -2.02258 D48 2.73485 0.00028 0.00469 0.00199 0.00665 2.74150 D49 -0.39435 0.00003 0.00863 -0.00018 0.00843 -0.38591 D50 -0.00704 -0.00053 -0.00095 0.00244 0.00149 -0.00556 D51 3.11227 0.00046 0.00216 0.00538 0.00756 3.11983 D52 -2.75652 -0.00097 -0.00143 0.00755 0.00609 -2.75043 D53 0.36279 0.00002 0.00168 0.01050 0.01217 0.37496 D54 -1.61707 0.00100 -0.00109 0.00015 -0.00094 -1.61801 D55 -0.01258 -0.00011 -0.00403 -0.00176 -0.00578 -0.01837 D56 3.11917 0.00010 -0.00715 -0.00003 -0.00719 3.11198 D57 0.01216 0.00038 0.00312 -0.00035 0.00277 0.01493 D58 -3.11184 -0.00040 0.00063 -0.00268 -0.00204 -3.11388 Item Value Threshold Converged? Maximum Force 0.001084 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.029606 0.001800 NO RMS Displacement 0.007116 0.001200 NO Predicted change in Energy=-3.603098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004864 -0.119309 -0.115908 2 1 0 0.026223 -0.206547 0.979873 3 6 0 1.152457 0.047914 -0.853864 4 1 0 2.135143 0.111274 -0.359044 5 6 0 1.179305 -0.322592 -2.296388 6 1 0 1.994333 0.237025 -2.830485 7 1 0 1.460276 -1.412262 -2.351048 8 6 0 -1.241942 0.047399 -0.768789 9 1 0 -2.169294 0.085866 -0.178614 10 6 0 -1.236035 0.376458 -2.111588 11 1 0 -2.159902 0.700037 -2.618319 12 6 0 -0.150222 -0.113421 -3.005207 13 1 0 -0.013317 0.583595 -3.877695 14 1 0 -0.496701 -1.093351 -3.440373 15 6 0 -0.437619 2.379816 -1.676744 16 6 0 0.800141 2.210516 -1.051402 17 1 0 -1.392802 2.607736 -1.198857 18 6 0 -0.168806 2.823465 -3.074271 19 1 0 1.015477 2.265053 0.016746 20 6 0 1.849197 2.539558 -2.056070 21 8 0 1.224466 2.893948 -3.270362 22 8 0 -0.866631 3.133139 -4.026002 23 8 0 3.068571 2.579333 -2.046982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099687 0.000000 3 C 1.382727 2.166966 0.000000 4 H 2.166083 2.518184 1.102058 0.000000 5 C 2.489593 3.475190 1.489587 2.203444 0.000000 6 H 3.390088 4.311501 2.156745 2.478641 1.123700 7 H 2.968874 3.821687 2.113865 2.597054 1.126638 8 C 1.408690 2.174982 2.395910 3.402451 2.886674 9 H 2.175037 2.499578 3.389902 4.308292 3.983079 10 C 2.396729 3.389738 2.719321 3.808750 2.521247 11 H 3.402584 4.306741 3.809237 4.888596 3.507094 12 C 2.892959 3.990071 2.520174 3.503650 1.521124 13 H 3.826903 4.921570 3.284744 4.149684 2.178085 14 H 3.498961 4.538550 3.272956 4.227566 2.170661 15 C 2.978106 3.736581 2.939939 3.674468 3.209581 16 C 2.636526 3.250726 2.199999 2.582325 2.847874 17 H 3.245909 3.831538 3.626300 4.402727 4.050572 18 C 4.175968 5.065085 3.792048 4.476228 3.510011 19 H 2.596898 2.831085 2.385882 2.456346 3.474671 20 C 3.777743 4.481213 2.852899 2.976276 2.949307 21 O 4.532279 5.395679 3.734241 4.128968 3.361070 22 O 5.158478 6.083541 4.863927 5.620400 4.372584 23 O 4.523022 5.116528 3.391623 3.132370 3.471700 6 7 8 9 10 6 H 0.000000 7 H 1.798672 0.000000 8 C 3.841878 3.454872 0.000000 9 H 4.938731 4.487498 1.099894 0.000000 10 C 3.312330 3.244527 1.382543 2.166058 0.000000 11 H 4.185339 4.199872 2.165490 2.515841 1.102275 12 C 2.180013 2.169935 2.493849 3.479367 1.489135 13 H 2.290725 2.913000 3.385605 4.310356 2.158026 14 H 2.889138 2.262320 2.999009 3.850609 2.114857 15 C 3.440504 4.293780 2.628971 3.241188 2.200000 16 C 2.913056 3.905045 2.988151 3.754123 2.938329 17 H 4.444679 5.062409 2.600585 2.829075 2.415835 18 C 3.380573 4.595469 3.764759 4.458837 2.837883 19 H 3.630122 4.396242 3.260521 3.863908 3.628486 20 C 2.433607 3.981853 4.174097 5.068896 3.768387 21 O 2.800969 4.409556 4.521490 5.381620 3.706019 22 O 4.242859 5.374070 4.502453 5.077912 3.376496 23 O 2.693376 4.314151 5.159941 6.094539 4.835955 11 12 13 14 15 11 H 0.000000 12 C 2.202319 0.000000 13 H 2.491468 1.125082 0.000000 14 H 2.580358 1.126801 1.799183 0.000000 15 C 2.583501 2.839655 2.872391 3.895737 0.000000 16 C 3.674048 3.181387 3.361029 4.278378 1.397056 17 H 2.498526 3.494510 3.629917 4.418760 1.092107 18 C 2.946404 2.937756 2.384677 3.947530 1.490694 19 H 4.413148 4.018482 4.364905 5.051459 2.234405 20 C 4.446665 3.454972 3.257771 4.540656 2.323560 21 O 4.085627 3.317279 2.690482 4.346248 2.359338 22 O 3.094205 3.477846 2.692641 4.282876 2.504109 23 O 5.585257 4.304619 4.102745 5.304839 3.531324 16 17 18 19 20 16 C 0.000000 17 H 2.233501 0.000000 18 C 2.325202 2.249863 0.000000 19 H 1.091002 2.719362 3.356894 0.000000 20 C 1.489343 3.354105 2.278085 2.251002 0.000000 21 O 2.360278 3.350096 1.408768 3.353247 1.410811 22 O 3.532365 2.923295 1.220102 4.543095 3.407153 23 O 2.504591 4.541362 3.405221 2.927959 1.220056 21 22 23 21 O 0.000000 22 O 2.236267 0.000000 23 O 2.235254 4.439485 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307618 0.661138 -0.682893 2 1 0 -2.902703 1.179960 -1.448406 3 6 0 -1.411368 1.348559 0.114680 4 1 0 -1.261881 2.433617 -0.007123 5 6 0 -0.992863 0.783139 1.427701 6 1 0 -0.001061 1.208851 1.740431 7 1 0 -1.740657 1.137874 2.192084 8 6 0 -2.283911 -0.747011 -0.651896 9 1 0 -2.863500 -1.318664 -1.391530 10 6 0 -1.361639 -1.369775 0.168474 11 1 0 -1.175256 -2.453266 0.089000 12 6 0 -0.939877 -0.736916 1.448759 13 1 0 0.092206 -1.079971 1.736729 14 1 0 -1.631345 -1.121029 2.251262 15 6 0 0.305724 -0.703831 -1.102912 16 6 0 0.293651 0.693146 -1.111427 17 1 0 -0.076980 -1.371879 -1.877475 18 6 0 1.437657 -1.129915 -0.231507 19 1 0 -0.110555 1.347265 -1.885399 20 6 0 1.412317 1.148014 -0.239747 21 8 0 2.073253 0.016875 0.283775 22 8 0 1.909011 -2.205681 0.098952 23 8 0 1.862649 2.233548 0.087901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2173315 0.8809450 0.6756127 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5488269121 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509157252028E-01 A.U. after 13 cycles Convg = 0.7948D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000839530 0.000227493 -0.000039713 2 1 0.000064523 -0.000035132 -0.000101491 3 6 0.001865462 -0.011154613 0.000020990 4 1 0.000065568 0.000113744 0.000185344 5 6 0.000276579 0.000094584 0.000506628 6 1 -0.000123800 0.000490187 0.000118374 7 1 -0.000087528 -0.000024411 -0.000075115 8 6 0.000432968 0.000025375 0.000794207 9 1 0.000100790 -0.000133273 -0.000147893 10 6 -0.003285315 -0.008878519 -0.002545697 11 1 -0.000150368 0.000091707 0.000087658 12 6 -0.000174622 -0.000156407 -0.000771339 13 1 -0.000393831 -0.000428207 0.000440800 14 1 0.000256521 0.000061070 0.000184858 15 6 0.002882860 0.010109488 0.001137962 16 6 -0.001037502 0.009011028 -0.001202726 17 1 0.000047276 -0.000326610 0.000299602 18 6 -0.000560280 -0.000054167 0.000825977 19 1 -0.000160829 0.001113461 0.000760948 20 6 0.000112462 0.000126411 -0.000385610 21 8 0.000594626 0.000052237 0.000188328 22 8 0.000179618 -0.000096042 -0.000231593 23 8 -0.000065649 -0.000229403 -0.000050500 ------------------------------------------------------------------- Cartesian Forces: Max 0.011154613 RMS 0.002487499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009085620 RMS 0.001192029 Search for a local minimum. Step number 17 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -6.37D-05 DEPred=-3.60D-05 R= 1.77D+00 SS= 1.41D+00 RLast= 7.76D-02 DXNew= 2.5264D+00 2.3286D-01 Trust test= 1.77D+00 RLast= 7.76D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00383 0.00783 0.01350 0.01542 0.01765 Eigenvalues --- 0.01948 0.02028 0.02162 0.02190 0.02372 Eigenvalues --- 0.02654 0.03122 0.03234 0.03693 0.03992 Eigenvalues --- 0.04116 0.05236 0.05601 0.06929 0.07199 Eigenvalues --- 0.09149 0.10008 0.11089 0.13191 0.14050 Eigenvalues --- 0.14605 0.14876 0.15147 0.15705 0.15901 Eigenvalues --- 0.16747 0.17523 0.20279 0.21148 0.21466 Eigenvalues --- 0.24325 0.25603 0.27976 0.30032 0.30335 Eigenvalues --- 0.31028 0.31154 0.31831 0.33144 0.33642 Eigenvalues --- 0.33708 0.33753 0.34229 0.34431 0.34791 Eigenvalues --- 0.36259 0.38274 0.42507 0.45363 0.48873 Eigenvalues --- 0.51507 0.61588 0.63795 0.67809 0.98404 Eigenvalues --- 1.084361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.86650525D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.94742 -0.73071 -0.66419 0.50474 -0.05728 Iteration 1 RMS(Cart)= 0.00744800 RMS(Int)= 0.00004303 Iteration 2 RMS(Cart)= 0.00005628 RMS(Int)= 0.00001868 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001868 Iteration 1 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07811 -0.00010 0.00018 -0.00033 -0.00015 2.07795 R2 2.61298 0.00020 0.00037 0.00037 0.00074 2.61371 R3 2.66204 -0.00054 0.00110 -0.00283 -0.00173 2.66031 R4 2.08259 0.00015 0.00053 -0.00007 0.00046 2.08305 R5 2.81491 0.00043 -0.00116 -0.00012 -0.00129 2.81362 R6 4.15740 0.00835 0.00000 0.00000 0.00000 4.15739 R7 4.50866 0.00280 0.01251 0.01241 0.02492 4.53358 R8 2.12349 -0.00006 0.00024 0.00006 0.00030 2.12379 R9 2.12904 0.00001 0.00021 -0.00054 -0.00033 2.12871 R10 2.87451 0.00066 0.00215 -0.00109 0.00107 2.87557 R11 4.59885 -0.00058 -0.03109 -0.01079 -0.04187 4.55698 R12 2.07850 -0.00017 -0.00016 -0.00037 -0.00053 2.07797 R13 2.61263 0.00049 0.00129 -0.00030 0.00100 2.61363 R14 2.08300 0.00011 0.00037 -0.00024 0.00013 2.08313 R15 2.81406 -0.00018 0.00074 -0.00166 -0.00091 2.81315 R16 4.15740 0.00909 0.00000 0.00000 0.00000 4.15740 R17 2.12610 0.00051 -0.00192 -0.00106 -0.00298 2.12311 R18 2.12935 -0.00020 0.00014 -0.00034 -0.00020 2.12914 R19 4.50639 0.00091 0.02086 0.00690 0.02774 4.53412 R20 2.64005 0.00032 0.00141 0.00028 0.00168 2.64173 R21 2.06378 0.00002 0.00003 -0.00015 -0.00012 2.06366 R22 2.81700 -0.00095 0.00017 -0.00178 -0.00163 2.81538 R23 2.06170 -0.00033 0.00173 -0.00040 0.00133 2.06303 R24 2.81445 -0.00011 0.00058 -0.00084 -0.00024 2.81421 R25 2.66218 0.00052 0.00154 -0.00025 0.00128 2.66347 R26 2.30566 0.00005 0.00038 -0.00065 -0.00027 2.30539 R27 2.66605 -0.00069 0.00039 -0.00136 -0.00097 2.66508 R28 2.30557 -0.00007 0.00017 -0.00006 0.00011 2.30568 A1 2.11500 -0.00010 -0.00068 -0.00023 -0.00091 2.11408 A2 2.08982 0.00005 0.00079 -0.00010 0.00069 2.09051 A3 2.06389 0.00007 0.00064 -0.00007 0.00056 2.06446 A4 2.11023 -0.00005 -0.00140 -0.00052 -0.00193 2.10830 A5 2.09652 -0.00018 0.00187 0.00060 0.00245 2.09897 A6 2.01866 0.00026 0.00101 0.00051 0.00152 2.02018 A7 1.92782 0.00006 -0.00108 0.00063 -0.00045 1.92737 A8 1.86716 -0.00003 0.00133 0.00057 0.00189 1.86906 A9 1.98374 0.00017 0.00024 -0.00039 -0.00016 1.98357 A10 1.85222 0.00004 0.00096 0.00044 0.00140 1.85362 A11 1.92195 -0.00011 -0.00099 -0.00017 -0.00115 1.92080 A12 1.90537 -0.00014 -0.00033 -0.00102 -0.00135 1.90402 A13 2.08963 -0.00007 0.00043 0.00048 0.00090 2.09053 A14 2.06526 0.00023 -0.00071 0.00031 -0.00040 2.06486 A15 2.11347 -0.00014 0.00029 -0.00003 0.00025 2.11372 A16 2.10922 -0.00020 -0.00052 -0.00045 -0.00096 2.10826 A17 2.10326 0.00011 -0.00124 0.00026 -0.00100 2.10226 A18 2.01733 0.00010 0.00113 0.00022 0.00136 2.01869 A19 1.98550 -0.00028 -0.00017 0.00031 0.00010 1.98560 A20 1.91793 0.00053 -0.00030 0.00133 0.00108 1.91901 A21 1.90618 -0.00003 -0.00276 0.00045 -0.00233 1.90385 A22 1.92867 0.00005 0.00053 -0.00289 -0.00237 1.92631 A23 1.86882 -0.00008 0.00009 0.00002 0.00015 1.86897 A24 1.85115 -0.00020 0.00279 0.00082 0.00358 1.85474 A25 1.88883 0.00215 -0.00568 -0.00112 -0.00678 1.88205 A26 2.21971 -0.00008 -0.00138 -0.00139 -0.00276 2.21695 A27 1.87123 -0.00028 0.00041 -0.00058 -0.00018 1.87105 A28 2.10115 0.00069 0.00206 0.00183 0.00389 2.10504 A29 2.22314 -0.00003 -0.00401 -0.00177 -0.00578 2.21736 A30 1.87061 0.00029 -0.00032 0.00032 0.00003 1.87063 A31 2.10641 -0.00004 0.00098 0.00007 0.00105 2.10746 A32 1.61889 -0.00070 -0.00136 0.00023 -0.00116 1.61773 A33 1.50636 -0.00006 -0.00418 0.00363 -0.00053 1.50583 A34 1.58368 0.00060 0.00405 -0.00176 0.00227 1.58595 A35 1.90046 0.00015 -0.00055 0.00043 -0.00007 1.90039 A36 2.35138 0.00032 0.00129 0.00103 0.00234 2.35372 A37 2.03127 -0.00046 -0.00077 -0.00149 -0.00228 2.02899 A38 1.90096 -0.00025 0.00007 -0.00023 -0.00017 1.90079 A39 2.35486 0.00011 0.00050 -0.00003 0.00042 2.35528 A40 2.02728 0.00015 -0.00038 0.00023 -0.00019 2.02708 A41 1.88134 0.00010 0.00025 0.00007 0.00031 1.88165 D1 -0.01425 -0.00006 -0.00553 -0.00040 -0.00592 -0.02017 D2 2.75324 0.00007 -0.00073 0.00155 0.00083 2.75407 D3 2.94484 0.00002 -0.00078 -0.00292 -0.00369 2.94115 D4 -0.57085 0.00015 0.00402 -0.00097 0.00306 -0.56779 D5 -0.00357 -0.00001 0.00282 -0.00273 0.00009 -0.00348 D6 2.95593 0.00010 0.00281 0.00192 0.00475 2.96068 D7 -2.96538 -0.00007 -0.00170 -0.00024 -0.00193 -2.96731 D8 -0.00587 0.00003 -0.00171 0.00442 0.00272 -0.00315 D9 2.73886 -0.00004 -0.01054 -0.00456 -0.01511 2.72375 D10 -1.53585 0.00002 -0.00923 -0.00340 -0.01264 -1.54849 D11 0.56854 -0.00007 -0.00857 -0.00454 -0.01312 0.55542 D12 -0.75801 0.00002 -0.00651 -0.00292 -0.00942 -0.76743 D13 1.25046 0.00009 -0.00520 -0.00176 -0.00694 1.24352 D14 -2.92833 -0.00001 -0.00454 -0.00289 -0.00743 -2.93576 D15 -0.03505 -0.00011 0.00996 0.00596 0.01594 -0.01910 D16 2.13773 0.00015 0.01030 0.00342 0.01374 2.15147 D17 -2.12161 0.00019 0.01190 0.00541 0.01733 -2.10429 D18 -2.20854 -0.00023 0.01198 0.00556 0.01755 -2.19098 D19 -0.03576 0.00003 0.01232 0.00301 0.01535 -0.02041 D20 1.98809 0.00007 0.01392 0.00501 0.01893 2.00702 D21 2.04770 -0.00014 0.01157 0.00572 0.01730 2.06500 D22 -2.06271 0.00013 0.01192 0.00317 0.01509 -2.04762 D23 -0.03886 0.00017 0.01352 0.00517 0.01868 -0.02018 D24 -2.94074 0.00000 0.00163 -0.00234 -0.00072 -2.94146 D25 0.56118 -0.00003 0.00343 -0.00249 0.00093 0.56212 D26 0.01617 0.00011 0.00162 0.00245 0.00407 0.02024 D27 -2.76509 0.00008 0.00343 0.00229 0.00572 -2.75937 D28 -0.51532 0.00023 -0.00802 -0.00295 -0.01096 -0.52628 D29 -2.68230 -0.00029 -0.00793 -0.00267 -0.01062 -2.69292 D30 1.59232 -0.00004 -0.01154 -0.00217 -0.01373 1.57860 D31 2.96852 0.00026 -0.00601 -0.00296 -0.00896 2.95956 D32 0.80154 -0.00026 -0.00591 -0.00268 -0.00861 0.79293 D33 -1.20702 0.00000 -0.00953 -0.00218 -0.01172 -1.21874 D34 -1.48423 0.00078 0.00233 0.00649 0.00876 -1.47547 D35 0.72104 0.00083 0.00228 0.00577 0.00797 0.72901 D36 2.74068 0.00066 0.00419 0.00481 0.00894 2.74962 D37 -0.02827 0.00046 -0.00079 -0.01005 -0.01086 -0.03913 D38 1.87002 0.00064 -0.00129 -0.00952 -0.01089 1.85913 D39 -2.38175 0.00014 -0.00241 -0.01096 -0.01332 -2.39506 D40 0.01485 0.00020 -0.01283 -0.00483 -0.01765 -0.00280 D41 -2.69534 -0.00037 -0.00529 -0.00157 -0.00688 -2.70222 D42 2.70462 0.00114 -0.00965 -0.00462 -0.01426 2.69036 D43 -0.00557 0.00057 -0.00211 -0.00136 -0.00349 -0.00906 D44 1.53409 -0.00076 -0.00065 0.00428 0.00365 1.53774 D45 0.01498 -0.00046 0.00425 0.00035 0.00461 0.01959 D46 -3.11243 -0.00058 0.00381 0.00214 0.00598 -3.10645 D47 -2.02258 -0.00011 0.00127 0.00354 0.00481 -2.01777 D48 2.74150 0.00019 0.00618 -0.00040 0.00577 2.74727 D49 -0.38591 0.00007 0.00574 0.00140 0.00714 -0.37878 D50 -0.00556 -0.00052 -0.00068 0.00195 0.00128 -0.00428 D51 3.11983 0.00028 0.00857 -0.00098 0.00759 3.12742 D52 -2.75043 -0.00103 0.00773 0.00550 0.01324 -2.73718 D53 0.37496 -0.00023 0.01698 0.00257 0.01955 0.39451 D54 -1.61801 0.00090 -0.00180 -0.00059 -0.00239 -1.62039 D55 -0.01837 0.00013 -0.00464 0.00087 -0.00379 -0.02216 D56 3.11198 0.00023 -0.00430 -0.00054 -0.00483 3.10715 D57 0.01493 0.00022 0.00335 -0.00172 0.00162 0.01655 D58 -3.11388 -0.00041 -0.00397 0.00059 -0.00336 -3.11724 Item Value Threshold Converged? Maximum Force 0.000722 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.033711 0.001800 NO RMS Displacement 0.007459 0.001200 NO Predicted change in Energy=-3.786255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005207 -0.119441 -0.117406 2 1 0 0.027014 -0.210025 0.977988 3 6 0 1.152645 0.046904 -0.855461 4 1 0 2.134398 0.111388 -0.358397 5 6 0 1.181159 -0.317060 -2.298912 6 1 0 1.988602 0.254864 -2.831830 7 1 0 1.472375 -1.403477 -2.360665 8 6 0 -1.241652 0.049713 -0.768886 9 1 0 -2.169037 0.087073 -0.179215 10 6 0 -1.235589 0.377280 -2.112594 11 1 0 -2.159573 0.702094 -2.618469 12 6 0 -0.152020 -0.118205 -3.005045 13 1 0 -0.022017 0.571441 -3.882396 14 1 0 -0.495996 -1.104577 -3.427170 15 6 0 -0.438891 2.381203 -1.677199 16 6 0 0.798541 2.209496 -1.049881 17 1 0 -1.393563 2.607121 -1.197491 18 6 0 -0.167391 2.825500 -3.073082 19 1 0 1.008763 2.276163 0.019317 20 6 0 1.849479 2.533219 -2.054117 21 8 0 1.226992 2.888292 -3.268769 22 8 0 -0.860774 3.142424 -4.025492 23 8 0 3.069198 2.563259 -2.046222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099605 0.000000 3 C 1.383118 2.166700 0.000000 4 H 2.165471 2.516008 1.102302 0.000000 5 C 2.491081 3.475857 1.488903 2.204048 0.000000 6 H 3.388728 4.310297 2.155947 2.481876 1.123860 7 H 2.977282 3.828838 2.114586 2.596568 1.126464 8 C 1.407777 2.174522 2.395862 3.401472 2.888860 9 H 2.174541 2.500005 3.390058 4.307232 3.985004 10 C 2.396111 3.389807 2.719043 3.808506 2.521408 11 H 3.401696 4.306696 3.808971 4.888256 3.507319 12 C 2.891370 3.988112 2.519946 3.505020 1.521689 13 H 3.827892 4.923051 3.288968 4.156963 2.178185 14 H 3.487966 4.525393 3.264600 4.220771 2.169331 15 C 2.978969 3.739190 2.942310 3.676018 3.208070 16 C 2.634287 3.249860 2.199999 2.581612 2.844286 17 H 3.244728 3.832370 3.626964 4.402189 4.048847 18 C 4.175524 5.065903 3.792220 4.475952 3.506224 19 H 2.604946 2.839720 2.399069 2.469002 3.482630 20 C 3.771911 4.476653 2.846773 2.970170 2.937800 21 O 4.527235 5.392073 3.728682 4.123692 3.349180 22 O 5.161869 6.087848 4.866744 5.621905 4.372482 23 O 4.513223 5.108017 3.379812 3.119980 3.453228 6 7 8 9 10 6 H 0.000000 7 H 1.799606 0.000000 8 C 3.838276 3.465756 0.000000 9 H 4.934621 4.498927 1.099615 0.000000 10 C 3.305707 3.250494 1.383072 2.166449 0.000000 11 H 4.177667 4.206061 2.165442 2.515612 1.102343 12 C 2.179782 2.169288 2.493171 3.477904 1.488656 13 H 2.290524 2.906747 3.384325 4.307884 2.154682 14 H 2.894086 2.258597 2.992467 3.842956 2.114476 15 C 3.427421 4.294633 2.627794 3.240431 2.200001 16 C 2.900375 3.902023 2.984293 3.750901 2.936675 17 H 4.432068 5.064729 2.597521 2.826462 2.415483 18 C 3.363730 4.591363 3.764086 4.458704 2.838549 19 H 3.629707 4.406700 3.262317 3.863928 3.631517 20 C 2.411451 3.966580 4.168298 5.064322 3.764191 21 O 2.775952 4.393649 4.516763 5.378214 3.702192 22 O 4.228685 5.374054 4.507262 5.083362 3.383147 23 O 2.667125 4.287623 5.151012 6.087391 4.828468 11 12 13 14 15 11 H 0.000000 12 C 2.202862 0.000000 13 H 2.486711 1.123502 0.000000 14 H 2.585643 1.126693 1.800257 0.000000 15 C 2.581888 2.844734 2.883040 3.900811 0.000000 16 C 3.671943 3.185032 3.373379 4.279066 1.397944 17 H 2.497014 3.498012 3.637836 4.421968 1.092043 18 C 2.946916 2.944531 2.399354 3.959654 1.489833 19 H 4.412931 4.028298 4.380862 5.056874 2.232689 20 C 4.443423 3.455476 3.270119 4.540935 2.324180 21 O 4.083035 3.318169 2.702658 4.351641 2.359110 22 O 3.101903 3.489319 2.708125 4.304424 2.504381 23 O 5.579557 4.299516 4.110290 5.298174 3.532140 16 17 18 19 20 16 C 0.000000 17 H 2.232759 0.000000 18 C 2.325043 2.251451 0.000000 19 H 1.091706 2.713176 3.353810 0.000000 20 C 1.489214 3.355084 2.278482 2.252112 0.000000 21 O 2.359618 3.352098 1.409446 3.351691 1.410300 22 O 3.532413 2.927115 1.219961 4.539389 3.406306 23 O 2.504742 4.542963 3.405689 2.931599 1.220115 21 22 23 21 O 0.000000 22 O 2.235169 0.000000 23 O 2.234724 4.438200 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308266 0.652321 -0.683374 2 1 0 -2.906967 1.168601 -1.447666 3 6 0 -1.413514 1.344791 0.112188 4 1 0 -1.266923 2.429770 -0.015881 5 6 0 -0.986826 0.784885 1.424163 6 1 0 0.010891 1.206016 1.724614 7 1 0 -1.725336 1.146209 2.194208 8 6 0 -2.280061 -0.754779 -0.650082 9 1 0 -2.859489 -1.330204 -1.386494 10 6 0 -1.356714 -1.372968 0.173423 11 1 0 -1.167544 -2.456195 0.095995 12 6 0 -0.941431 -0.735850 1.453156 13 1 0 0.085644 -1.083172 1.747678 14 1 0 -1.642329 -1.110122 2.251967 15 6 0 0.308124 -0.709022 -1.102310 16 6 0 0.290069 0.688743 -1.115573 17 1 0 -0.075903 -1.378934 -1.874514 18 6 0 1.442076 -1.126802 -0.230980 19 1 0 -0.108523 1.333918 -1.900873 20 6 0 1.404424 1.151339 -0.242662 21 8 0 2.069545 0.025096 0.284725 22 8 0 1.923563 -2.197661 0.100284 23 8 0 1.845541 2.239836 0.087900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2171407 0.8820302 0.6765103 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6384858421 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509636842606E-01 A.U. after 13 cycles Convg = 0.6263D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340735 -0.000024346 0.000087161 2 1 0.000049747 0.000018409 -0.000010460 3 6 0.001797448 -0.009922157 0.000670403 4 1 0.000026789 -0.000025962 -0.000002980 5 6 -0.000073177 0.000043428 0.000077583 6 1 -0.000009076 0.000093659 0.000058729 7 1 0.000053755 -0.000031019 -0.000006838 8 6 0.000103532 -0.000336292 0.000300005 9 1 -0.000030026 0.000033089 -0.000040567 10 6 -0.003720956 -0.008516783 -0.001943154 11 1 -0.000086795 0.000023004 0.000031762 12 6 0.000059084 -0.000456233 -0.000019121 13 1 -0.000104677 0.000072298 -0.000345454 14 1 0.000089815 0.000128404 -0.000045943 15 6 0.003229467 0.009317823 0.001489995 16 6 -0.001279547 0.009354941 -0.000725105 17 1 -0.000002195 -0.000049095 0.000088987 18 6 -0.000050795 -0.000187950 0.000486536 19 1 0.000009795 0.000375859 0.000268670 20 6 0.000110969 0.000013622 -0.000291304 21 8 0.000298623 0.000249315 0.000118253 22 8 -0.000200838 -0.000173385 -0.000347406 23 8 0.000069793 -0.000000626 0.000100249 ------------------------------------------------------------------- Cartesian Forces: Max 0.009922157 RMS 0.002356495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009012320 RMS 0.001165579 Search for a local minimum. Step number 18 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -4.80D-05 DEPred=-3.79D-05 R= 1.27D+00 SS= 1.41D+00 RLast= 9.76D-02 DXNew= 2.5264D+00 2.9295D-01 Trust test= 1.27D+00 RLast= 9.76D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00399 0.00788 0.01275 0.01492 0.01750 Eigenvalues --- 0.01896 0.01951 0.02082 0.02182 0.02399 Eigenvalues --- 0.02597 0.02915 0.03248 0.03657 0.03983 Eigenvalues --- 0.04048 0.05216 0.05610 0.06871 0.07207 Eigenvalues --- 0.09239 0.10054 0.11146 0.13161 0.13813 Eigenvalues --- 0.14698 0.14856 0.15139 0.15713 0.15940 Eigenvalues --- 0.16756 0.17519 0.20266 0.21129 0.21544 Eigenvalues --- 0.24335 0.25744 0.28116 0.29868 0.30387 Eigenvalues --- 0.31007 0.31226 0.31810 0.33231 0.33640 Eigenvalues --- 0.33709 0.33750 0.34113 0.34416 0.34944 Eigenvalues --- 0.36497 0.38612 0.41891 0.45315 0.47647 Eigenvalues --- 0.51492 0.60101 0.63707 0.67940 0.98335 Eigenvalues --- 1.085691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.20196189D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06263 0.14086 -0.31908 -0.00694 0.12253 Iteration 1 RMS(Cart)= 0.00220372 RMS(Int)= 0.00001131 Iteration 2 RMS(Cart)= 0.00000458 RMS(Int)= 0.00001037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001037 Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07795 -0.00001 0.00001 -0.00007 -0.00006 2.07789 R2 2.61371 0.00019 0.00052 0.00038 0.00091 2.61462 R3 2.66031 -0.00005 -0.00040 -0.00027 -0.00067 2.65964 R4 2.08305 0.00002 0.00017 -0.00007 0.00011 2.08316 R5 2.81362 0.00073 -0.00039 -0.00003 -0.00043 2.81319 R6 4.15739 0.00816 0.00000 0.00000 0.00000 4.15740 R7 4.53358 0.00224 0.01004 0.00248 0.01251 4.54609 R8 2.12379 -0.00006 -0.00008 -0.00003 -0.00011 2.12368 R9 2.12871 0.00004 0.00022 -0.00002 0.00020 2.12891 R10 2.87557 0.00053 0.00033 0.00027 0.00060 2.87618 R11 4.55698 -0.00026 0.00659 -0.00427 0.00232 4.55930 R12 2.07797 0.00000 -0.00009 0.00004 -0.00005 2.07792 R13 2.61363 0.00037 0.00071 0.00030 0.00100 2.61463 R14 2.08313 0.00006 0.00008 0.00010 0.00018 2.08330 R15 2.81315 0.00038 0.00029 0.00067 0.00096 2.81411 R16 4.15740 0.00901 0.00000 0.00000 0.00000 4.15740 R17 2.12311 0.00133 -0.00056 0.00052 -0.00004 2.12307 R18 2.12914 -0.00012 -0.00019 -0.00019 -0.00038 2.12876 R19 4.53412 0.00056 -0.00030 0.00397 0.00367 4.53780 R20 2.64173 0.00024 0.00100 0.00047 0.00148 2.64321 R21 2.06366 0.00003 0.00003 0.00005 0.00008 2.06374 R22 2.81538 -0.00068 -0.00043 -0.00087 -0.00131 2.81407 R23 2.06303 -0.00061 0.00086 0.00005 0.00091 2.06393 R24 2.81421 -0.00009 0.00035 0.00000 0.00036 2.81456 R25 2.66347 0.00036 0.00084 0.00029 0.00112 2.66459 R26 2.30539 0.00034 0.00014 0.00018 0.00032 2.30572 R27 2.66508 -0.00042 -0.00012 -0.00005 -0.00017 2.66491 R28 2.30568 0.00007 0.00004 0.00005 0.00009 2.30578 A1 2.11408 -0.00008 -0.00030 -0.00032 -0.00062 2.11346 A2 2.09051 0.00005 0.00053 0.00015 0.00067 2.09118 A3 2.06446 0.00004 -0.00009 0.00017 0.00008 2.06454 A4 2.10830 0.00008 -0.00033 0.00024 -0.00010 2.10820 A5 2.09897 -0.00020 -0.00013 -0.00009 -0.00020 2.09878 A6 2.02018 0.00010 0.00081 -0.00028 0.00051 2.02069 A7 1.92737 0.00002 0.00055 -0.00094 -0.00040 1.92697 A8 1.86906 -0.00014 0.00023 -0.00004 0.00017 1.86923 A9 1.98357 0.00023 0.00007 0.00029 0.00040 1.98397 A10 1.85362 -0.00002 0.00007 -0.00014 -0.00006 1.85356 A11 1.92080 -0.00010 -0.00041 0.00033 -0.00009 1.92071 A12 1.90402 0.00000 -0.00050 0.00048 -0.00003 1.90399 A13 2.09053 -0.00004 0.00031 0.00021 0.00052 2.09105 A14 2.06486 0.00019 -0.00021 0.00017 -0.00004 2.06482 A15 2.11372 -0.00015 -0.00021 -0.00047 -0.00068 2.11303 A16 2.10826 -0.00012 -0.00056 0.00003 -0.00054 2.10773 A17 2.10226 0.00009 -0.00037 -0.00082 -0.00118 2.10108 A18 2.01869 0.00002 0.00062 0.00039 0.00100 2.01970 A19 1.98560 -0.00033 -0.00043 -0.00015 -0.00056 1.98504 A20 1.91901 0.00048 0.00005 -0.00033 -0.00027 1.91873 A21 1.90385 0.00016 -0.00112 0.00082 -0.00031 1.90354 A22 1.92631 0.00022 0.00008 0.00047 0.00054 1.92685 A23 1.86897 -0.00018 0.00069 0.00016 0.00085 1.86982 A24 1.85474 -0.00038 0.00081 -0.00101 -0.00020 1.85453 A25 1.88205 0.00199 -0.00024 -0.00206 -0.00228 1.87977 A26 2.21695 0.00003 -0.00111 -0.00035 -0.00146 2.21549 A27 1.87105 -0.00013 -0.00003 0.00056 0.00054 1.87159 A28 2.10504 0.00036 0.00174 0.00009 0.00182 2.10687 A29 2.21736 0.00022 -0.00213 -0.00044 -0.00259 2.21477 A30 1.87063 0.00019 -0.00013 -0.00035 -0.00048 1.87016 A31 2.10746 -0.00016 0.00023 -0.00054 -0.00035 2.10711 A32 1.61773 -0.00077 0.00099 0.00064 0.00163 1.61936 A33 1.50583 0.00025 0.00145 0.00203 0.00348 1.50931 A34 1.58595 0.00045 -0.00327 -0.00205 -0.00534 1.58062 A35 1.90039 0.00003 0.00007 -0.00037 -0.00028 1.90011 A36 2.35372 0.00024 0.00075 -0.00002 0.00073 2.35445 A37 2.02899 -0.00027 -0.00081 0.00039 -0.00044 2.02855 A38 1.90079 -0.00022 0.00005 -0.00013 -0.00007 1.90072 A39 2.35528 0.00000 -0.00001 -0.00041 -0.00043 2.35485 A40 2.02708 0.00023 0.00001 0.00051 0.00050 2.02758 A41 1.88165 0.00014 0.00001 0.00035 0.00036 1.88201 D1 -0.02017 0.00007 -0.00201 0.00077 -0.00125 -0.02142 D2 2.75407 0.00003 -0.00074 0.00028 -0.00046 2.75361 D3 2.94115 0.00011 -0.00107 0.00075 -0.00032 2.94083 D4 -0.56779 0.00007 0.00021 0.00027 0.00047 -0.56733 D5 -0.00348 0.00005 -0.00035 0.00064 0.00028 -0.00319 D6 2.96068 0.00002 -0.00102 -0.00003 -0.00105 2.95963 D7 -2.96731 0.00002 -0.00119 0.00070 -0.00049 -2.96780 D8 -0.00315 -0.00001 -0.00186 0.00003 -0.00183 -0.00498 D9 2.72375 0.00012 0.00098 -0.00197 -0.00099 2.72276 D10 -1.54849 0.00002 0.00147 -0.00264 -0.00117 -1.54966 D11 0.55542 0.00006 0.00104 -0.00189 -0.00085 0.55457 D12 -0.76743 0.00009 0.00197 -0.00233 -0.00036 -0.76778 D13 1.24352 -0.00001 0.00246 -0.00300 -0.00054 1.24298 D14 -2.93576 0.00003 0.00203 -0.00224 -0.00021 -2.93597 D15 -0.01910 -0.00017 -0.00058 0.00288 0.00231 -0.01680 D16 2.15147 0.00026 -0.00075 0.00313 0.00239 2.15385 D17 -2.10429 0.00016 -0.00038 0.00219 0.00181 -2.10248 D18 -2.19098 -0.00029 -0.00103 0.00364 0.00262 -2.18837 D19 -0.02041 0.00014 -0.00120 0.00389 0.00270 -0.01772 D20 2.00702 0.00004 -0.00083 0.00296 0.00212 2.00914 D21 2.06500 -0.00020 -0.00059 0.00335 0.00276 2.06776 D22 -2.04762 0.00023 -0.00076 0.00360 0.00284 -2.04478 D23 -0.02018 0.00013 -0.00040 0.00266 0.00226 -0.01792 D24 -2.94146 0.00002 0.00143 -0.00006 0.00138 -2.94008 D25 0.56212 0.00007 0.00230 0.00116 0.00347 0.56559 D26 0.02024 0.00000 0.00082 -0.00067 0.00015 0.02039 D27 -2.75937 0.00005 0.00169 0.00055 0.00225 -2.75712 D28 -0.52628 0.00016 -0.00099 -0.00266 -0.00364 -0.52992 D29 -2.69292 -0.00041 -0.00080 -0.00248 -0.00328 -2.69620 D30 1.57860 0.00003 -0.00218 -0.00161 -0.00379 1.57481 D31 2.95956 0.00023 0.00007 -0.00144 -0.00137 2.95819 D32 0.79293 -0.00033 0.00025 -0.00126 -0.00101 0.79192 D33 -1.21874 0.00011 -0.00113 -0.00039 -0.00152 -1.22026 D34 -1.47547 0.00084 0.00034 0.00050 0.00082 -1.47465 D35 0.72901 0.00093 -0.00011 0.00041 0.00029 0.72930 D36 2.74962 0.00062 0.00118 0.00027 0.00144 2.75106 D37 -0.03913 0.00072 -0.00105 -0.00011 -0.00116 -0.04028 D38 1.85913 0.00080 -0.00091 -0.00046 -0.00142 1.85772 D39 -2.39506 0.00049 -0.00164 0.00004 -0.00157 -2.39664 D40 -0.00280 0.00038 -0.00545 -0.00223 -0.00767 -0.01046 D41 -2.70222 -0.00016 -0.00075 0.00107 0.00031 -2.70191 D42 2.69036 0.00107 -0.00352 -0.00146 -0.00497 2.68539 D43 -0.00906 0.00053 0.00117 0.00184 0.00301 -0.00605 D44 1.53774 -0.00044 0.00051 -0.00036 0.00015 1.53790 D45 0.01959 -0.00045 -0.00137 -0.00271 -0.00407 0.01552 D46 -3.10645 -0.00055 -0.00306 -0.00263 -0.00569 -3.11214 D47 -2.01777 0.00011 0.00145 0.00021 0.00167 -2.01610 D48 2.74727 0.00010 -0.00043 -0.00214 -0.00256 2.74471 D49 -0.37878 0.00000 -0.00212 -0.00206 -0.00417 -0.38295 D50 -0.00428 -0.00046 -0.00061 -0.00041 -0.00102 -0.00530 D51 3.12742 0.00016 0.00355 -0.00475 -0.00121 3.12621 D52 -2.73718 -0.00106 0.00441 0.00261 0.00704 -2.73014 D53 0.39451 -0.00044 0.00857 -0.00173 0.00685 0.40137 D54 -1.62039 0.00089 -0.00056 0.00105 0.00048 -1.61992 D55 -0.02216 0.00015 0.00098 0.00243 0.00340 -0.01876 D56 3.10715 0.00024 0.00232 0.00237 0.00469 3.11184 D57 0.01655 0.00017 -0.00025 -0.00129 -0.00154 0.01501 D58 -3.11724 -0.00031 -0.00354 0.00214 -0.00139 -3.11863 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.010692 0.001800 NO RMS Displacement 0.002203 0.001200 NO Predicted change in Energy=-7.018140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005139 -0.120101 -0.117899 2 1 0 0.028263 -0.211411 0.977367 3 6 0 1.152816 0.046382 -0.856660 4 1 0 2.134721 0.111302 -0.359827 5 6 0 1.180366 -0.317141 -2.300007 6 1 0 1.986977 0.255717 -2.833058 7 1 0 1.472577 -1.403359 -2.362490 8 6 0 -1.241593 0.048810 -0.768653 9 1 0 -2.169033 0.085688 -0.179087 10 6 0 -1.236123 0.378585 -2.112369 11 1 0 -2.160633 0.704495 -2.616782 12 6 0 -0.153558 -0.119112 -3.005655 13 1 0 -0.023667 0.568793 -3.884362 14 1 0 -0.497582 -1.106027 -3.425924 15 6 0 -0.438487 2.382248 -1.677496 16 6 0 0.799013 2.209216 -1.048930 17 1 0 -1.392836 2.607872 -1.196913 18 6 0 -0.166420 2.824425 -3.073204 19 1 0 1.006908 2.281563 0.020845 20 6 0 1.850592 2.534489 -2.052275 21 8 0 1.228696 2.890154 -3.266953 22 8 0 -0.858737 3.136766 -4.028120 23 8 0 3.070333 2.565296 -2.042939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099572 0.000000 3 C 1.383598 2.166733 0.000000 4 H 2.165889 2.515830 1.102359 0.000000 5 C 2.491153 3.475586 1.488677 2.204235 0.000000 6 H 3.388488 4.309769 2.155410 2.481844 1.123802 7 H 2.978017 3.829025 2.114597 2.596785 1.126570 8 C 1.407420 2.174588 2.396027 3.401549 2.888746 9 H 2.174519 2.500752 3.390477 4.307624 3.984853 10 C 2.396231 3.390167 2.719226 3.808599 2.521639 11 H 3.401549 4.306746 3.809211 4.888332 3.508042 12 C 2.891568 3.988238 2.520353 3.505669 1.522008 13 H 3.828990 4.924208 3.289985 4.158158 2.178246 14 H 3.486773 4.523917 3.263890 4.220410 2.169226 15 C 2.980249 3.740751 2.943176 3.676254 3.208568 16 C 2.634236 3.249519 2.199999 2.580741 2.844838 17 H 3.245276 3.833455 3.627306 4.401958 4.048937 18 C 4.174934 5.065701 3.790907 4.474226 3.504441 19 H 2.609881 2.843871 2.405688 2.475259 3.488510 20 C 3.772585 4.476559 2.847290 2.969334 2.939790 21 O 4.527750 5.392123 3.728579 4.122411 3.350233 22 O 5.160005 6.087032 4.863638 5.618772 4.367355 23 O 4.513941 5.107498 3.380688 3.119346 3.456371 6 7 8 9 10 6 H 0.000000 7 H 1.799604 0.000000 8 C 3.837739 3.466386 0.000000 9 H 4.934055 4.499537 1.099588 0.000000 10 C 3.304975 3.251913 1.383602 2.166493 0.000000 11 H 4.177421 4.208078 2.165673 2.515026 1.102437 12 C 2.179949 2.169623 2.493230 3.477581 1.489164 13 H 2.290403 2.905894 3.385464 4.308718 2.155501 14 H 2.894628 2.258500 2.991370 3.841339 2.115406 15 C 3.426417 4.295603 2.629812 3.242562 2.200001 16 C 2.900091 3.902541 2.984960 3.751706 2.936646 17 H 4.430885 5.065485 2.599054 2.828404 2.415023 18 C 3.360514 4.589726 3.764438 4.459491 2.837182 19 H 3.634467 4.413138 3.265616 3.866322 3.633609 20 C 2.412680 3.968095 4.169880 5.065852 3.765546 21 O 2.775520 4.394517 4.518525 5.380010 3.703562 22 O 4.222169 5.368620 4.506238 5.083406 3.379362 23 O 2.670600 4.290124 5.152593 6.088789 4.830329 11 12 13 14 15 11 H 0.000000 12 C 2.204064 0.000000 13 H 2.488332 1.123481 0.000000 14 H 2.588134 1.126491 1.799940 0.000000 15 C 2.581260 2.846400 2.886339 3.902379 0.000000 16 C 3.671764 3.187048 3.377494 4.280432 1.398728 17 H 2.495673 3.499114 3.640721 4.423010 1.092085 18 C 2.946067 2.944340 2.401298 3.960118 1.489142 19 H 4.413336 4.033561 4.387061 5.061568 2.232412 20 C 4.444938 3.459356 3.276179 4.544688 2.324547 21 O 4.085018 3.321834 2.708934 4.356004 2.358779 22 O 3.098831 3.484746 2.704162 4.300508 2.504265 23 O 5.581655 4.304223 4.117001 5.302950 3.532544 16 17 18 19 20 16 C 0.000000 17 H 2.232718 0.000000 18 C 2.325560 2.251990 0.000000 19 H 1.092187 2.710753 3.353287 0.000000 20 C 1.489403 3.355124 2.279188 2.252466 0.000000 21 O 2.359645 3.352190 1.410038 3.350997 1.410210 22 O 3.533278 2.929288 1.220133 4.539397 3.406929 23 O 2.504743 4.542846 3.406635 2.932137 1.220165 21 22 23 21 O 0.000000 22 O 2.235524 0.000000 23 O 2.235032 4.439044 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306651 0.659075 -0.681789 2 1 0 -2.903983 1.179664 -1.444182 3 6 0 -1.409909 1.347276 0.116068 4 1 0 -1.260092 2.432162 -0.009516 5 6 0 -0.984982 0.782449 1.426246 6 1 0 0.014217 1.199515 1.727225 7 1 0 -1.721938 1.144374 2.197652 8 6 0 -2.282482 -0.747824 -0.652121 9 1 0 -2.863489 -1.320166 -1.389650 10 6 0 -1.359315 -1.370969 0.168738 11 1 0 -1.172822 -2.454438 0.086977 12 6 0 -0.944506 -0.738808 1.451670 13 1 0 0.080861 -1.089827 1.747673 14 1 0 -1.647895 -1.112343 2.248348 15 6 0 0.307864 -0.707579 -1.104223 16 6 0 0.291618 0.691018 -1.114431 17 1 0 -0.078163 -1.374065 -1.878450 18 6 0 1.438968 -1.129319 -0.232281 19 1 0 -0.101721 1.336477 -1.902809 20 6 0 1.407908 1.149638 -0.241571 21 8 0 2.070800 0.020996 0.283248 22 8 0 1.915653 -2.201724 0.101551 23 8 0 1.851541 2.236842 0.090063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2166668 0.8819220 0.6764120 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5952972964 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509731328731E-01 A.U. after 13 cycles Convg = 0.3938D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092874 -0.000074789 -0.000057970 2 1 0.000008814 0.000013799 0.000008219 3 6 0.001485408 -0.009296724 0.000918424 4 1 -0.000023023 -0.000060633 -0.000029954 5 6 -0.000152088 -0.000025990 -0.000099308 6 1 0.000014959 0.000123636 0.000013955 7 1 0.000016001 0.000030619 -0.000007742 8 6 0.000116488 -0.000040058 0.000048096 9 1 -0.000028362 0.000014678 -0.000000667 10 6 -0.003410204 -0.008627438 -0.001908767 11 1 0.000043232 -0.000028618 0.000000875 12 6 0.000067895 -0.000197127 0.000336514 13 1 -0.000152658 0.000129154 -0.000295699 14 1 -0.000016758 0.000068518 -0.000024954 15 6 0.003419093 0.008506523 0.001942737 16 6 -0.001558978 0.009528642 -0.000752285 17 1 0.000023099 0.000041936 -0.000009900 18 6 0.000254875 -0.000010823 0.000054486 19 1 0.000032395 0.000008653 -0.000057137 20 6 -0.000073433 -0.000047134 -0.000197561 21 8 0.000021920 0.000142805 0.000100296 22 8 0.000045323 -0.000198037 -0.000019764 23 8 -0.000041123 -0.000001594 0.000038106 ------------------------------------------------------------------- Cartesian Forces: Max 0.009528642 RMS 0.002288545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008696118 RMS 0.001116631 Search for a local minimum. Step number 19 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -9.45D-06 DEPred=-7.02D-06 R= 1.35D+00 SS= 1.41D+00 RLast= 2.64D-02 DXNew= 2.5264D+00 7.9114D-02 Trust test= 1.35D+00 RLast= 2.64D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00374 0.00826 0.01064 0.01428 0.01722 Eigenvalues --- 0.01795 0.02007 0.02174 0.02333 0.02475 Eigenvalues --- 0.02487 0.02825 0.03260 0.03641 0.03871 Eigenvalues --- 0.04047 0.05172 0.05477 0.06790 0.07247 Eigenvalues --- 0.09174 0.10042 0.11125 0.13157 0.13755 Eigenvalues --- 0.14738 0.14983 0.15128 0.15717 0.15889 Eigenvalues --- 0.16799 0.17360 0.20264 0.21133 0.21592 Eigenvalues --- 0.24346 0.25729 0.28133 0.30046 0.30438 Eigenvalues --- 0.31004 0.31106 0.32439 0.33283 0.33641 Eigenvalues --- 0.33708 0.33758 0.34187 0.34559 0.35708 Eigenvalues --- 0.37965 0.38752 0.42080 0.45307 0.47295 Eigenvalues --- 0.51452 0.60409 0.64879 0.68637 0.98496 Eigenvalues --- 1.094741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.14263428D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10197 0.02190 -0.18059 0.00909 0.04764 Iteration 1 RMS(Cart)= 0.00262376 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07789 0.00001 -0.00003 0.00002 -0.00001 2.07788 R2 2.61462 -0.00006 0.00030 -0.00001 0.00028 2.61491 R3 2.65964 -0.00007 -0.00043 -0.00025 -0.00068 2.65896 R4 2.08316 -0.00004 0.00005 -0.00011 -0.00005 2.08310 R5 2.81319 0.00079 -0.00016 0.00015 -0.00001 2.81319 R6 4.15740 0.00781 0.00000 0.00000 0.00000 4.15740 R7 4.54609 0.00197 0.00543 0.00109 0.00652 4.55262 R8 2.12368 -0.00001 -0.00002 0.00015 0.00012 2.12380 R9 2.12891 -0.00002 0.00003 -0.00004 -0.00001 2.12889 R10 2.87618 0.00031 0.00010 -0.00042 -0.00032 2.87586 R11 4.55930 -0.00027 0.00152 -0.00389 -0.00237 4.55693 R12 2.07792 0.00002 -0.00006 0.00008 0.00002 2.07794 R13 2.61463 0.00010 0.00029 0.00011 0.00040 2.61503 R14 2.08330 -0.00005 0.00002 -0.00008 -0.00006 2.08324 R15 2.81411 -0.00011 -0.00001 -0.00004 -0.00005 2.81407 R16 4.15740 0.00870 0.00000 0.00000 0.00000 4.15740 R17 2.12307 0.00126 -0.00025 0.00070 0.00045 2.12352 R18 2.12876 -0.00005 -0.00013 -0.00009 -0.00023 2.12853 R19 4.53780 0.00054 0.00080 0.00145 0.00225 4.54004 R20 2.64321 -0.00029 0.00047 0.00008 0.00055 2.64377 R21 2.06374 -0.00002 0.00000 -0.00002 -0.00002 2.06372 R22 2.81407 -0.00044 -0.00043 0.00028 -0.00016 2.81391 R23 2.06393 -0.00085 0.00028 -0.00009 0.00019 2.06413 R24 2.81456 -0.00024 0.00004 0.00001 0.00005 2.81461 R25 2.66459 -0.00009 0.00033 0.00003 0.00036 2.66494 R26 2.30572 -0.00006 0.00002 0.00004 0.00006 2.30578 R27 2.66491 -0.00054 -0.00019 -0.00020 -0.00039 2.66452 R28 2.30578 -0.00004 0.00002 -0.00002 0.00001 2.30578 A1 2.11346 -0.00002 -0.00018 -0.00009 -0.00027 2.11319 A2 2.09118 0.00003 0.00021 0.00015 0.00037 2.09155 A3 2.06454 -0.00001 -0.00001 -0.00009 -0.00011 2.06444 A4 2.10820 0.00008 -0.00014 -0.00001 -0.00015 2.10804 A5 2.09878 -0.00019 -0.00004 0.00017 0.00013 2.09891 A6 2.02069 0.00009 0.00033 -0.00034 -0.00001 2.02068 A7 1.92697 0.00007 0.00020 -0.00042 -0.00021 1.92676 A8 1.86923 -0.00009 0.00009 0.00014 0.00023 1.86946 A9 1.98397 0.00012 0.00004 0.00006 0.00011 1.98408 A10 1.85356 -0.00003 0.00004 0.00005 0.00009 1.85365 A11 1.92071 -0.00007 -0.00011 -0.00012 -0.00023 1.92048 A12 1.90399 0.00000 -0.00027 0.00030 0.00003 1.90402 A13 2.09105 -0.00007 0.00020 0.00013 0.00033 2.09138 A14 2.06482 0.00017 0.00000 -0.00005 -0.00005 2.06478 A15 2.11303 -0.00009 -0.00015 -0.00015 -0.00030 2.11274 A16 2.10773 -0.00008 -0.00026 0.00006 -0.00020 2.10753 A17 2.10108 0.00019 -0.00020 -0.00018 -0.00038 2.10070 A18 2.01970 -0.00011 0.00030 -0.00010 0.00020 2.01990 A19 1.98504 -0.00023 -0.00014 -0.00010 -0.00023 1.98481 A20 1.91873 0.00045 0.00021 0.00007 0.00028 1.91901 A21 1.90354 0.00016 -0.00028 0.00058 0.00029 1.90383 A22 1.92685 0.00015 -0.00029 -0.00004 -0.00034 1.92651 A23 1.86982 -0.00025 0.00028 0.00003 0.00030 1.87012 A24 1.85453 -0.00032 0.00025 -0.00055 -0.00029 1.85424 A25 1.87977 0.00190 -0.00034 -0.00094 -0.00129 1.87848 A26 2.21549 0.00013 -0.00061 -0.00012 -0.00074 2.21475 A27 1.87159 -0.00020 -0.00002 -0.00016 -0.00018 1.87141 A28 2.10687 0.00029 0.00088 -0.00005 0.00083 2.10770 A29 2.21477 0.00029 -0.00104 0.00062 -0.00043 2.21434 A30 1.87016 0.00020 -0.00004 -0.00002 -0.00007 1.87009 A31 2.10711 -0.00019 0.00001 -0.00018 -0.00019 2.10692 A32 1.61936 -0.00072 0.00048 0.00011 0.00059 1.61995 A33 1.50931 0.00018 0.00130 0.00252 0.00383 1.51314 A34 1.58062 0.00045 -0.00181 -0.00269 -0.00449 1.57612 A35 1.90011 0.00012 0.00003 0.00012 0.00015 1.90026 A36 2.35445 0.00020 0.00041 -0.00003 0.00037 2.35482 A37 2.02855 -0.00031 -0.00043 -0.00007 -0.00051 2.02804 A38 1.90072 -0.00010 -0.00003 0.00021 0.00019 1.90091 A39 2.35485 0.00001 -0.00006 -0.00034 -0.00041 2.35444 A40 2.02758 0.00010 0.00009 0.00013 0.00022 2.02781 A41 1.88201 0.00000 0.00006 -0.00013 -0.00007 1.88194 D1 -0.02142 0.00009 -0.00071 0.00089 0.00018 -0.02124 D2 2.75361 0.00006 -0.00015 0.00021 0.00006 2.75367 D3 2.94083 0.00011 -0.00056 0.00069 0.00013 2.94096 D4 -0.56733 0.00008 0.00000 0.00002 0.00001 -0.56731 D5 -0.00319 0.00004 -0.00041 0.00060 0.00019 -0.00301 D6 2.95963 0.00008 -0.00010 0.00015 0.00005 2.95967 D7 -2.96780 0.00002 -0.00051 0.00081 0.00030 -2.96750 D8 -0.00498 0.00006 -0.00021 0.00037 0.00016 -0.00482 D9 2.72276 0.00009 -0.00017 -0.00166 -0.00182 2.72094 D10 -1.54966 0.00003 0.00003 -0.00173 -0.00170 -1.55136 D11 0.55457 0.00004 -0.00021 -0.00122 -0.00143 0.55313 D12 -0.76778 0.00006 0.00027 -0.00223 -0.00196 -0.76974 D13 1.24298 0.00000 0.00047 -0.00231 -0.00184 1.24114 D14 -2.93597 0.00001 0.00023 -0.00180 -0.00157 -2.93755 D15 -0.01680 -0.00017 0.00058 0.00195 0.00254 -0.01426 D16 2.15385 0.00022 0.00026 0.00187 0.00213 2.15598 D17 -2.10248 0.00018 0.00052 0.00158 0.00210 -2.10038 D18 -2.18837 -0.00029 0.00037 0.00255 0.00292 -2.18545 D19 -0.01772 0.00010 0.00004 0.00247 0.00251 -0.01521 D20 2.00914 0.00006 0.00031 0.00217 0.00248 2.01162 D21 2.06776 -0.00021 0.00054 0.00238 0.00292 2.07068 D22 -2.04478 0.00018 0.00022 0.00230 0.00252 -2.04226 D23 -0.01792 0.00014 0.00048 0.00201 0.00249 -0.01544 D24 -2.94008 -0.00003 0.00020 -0.00023 -0.00003 -2.94011 D25 0.56559 0.00001 0.00064 0.00050 0.00114 0.56673 D26 0.02039 0.00001 0.00055 -0.00065 -0.00010 0.02029 D27 -2.75712 0.00004 0.00099 0.00008 0.00107 -2.75606 D28 -0.52992 0.00019 -0.00081 -0.00170 -0.00251 -0.53244 D29 -2.69620 -0.00036 -0.00076 -0.00168 -0.00244 -2.69863 D30 1.57481 0.00008 -0.00106 -0.00102 -0.00208 1.57272 D31 2.95819 0.00022 -0.00029 -0.00104 -0.00133 2.95687 D32 0.79192 -0.00034 -0.00024 -0.00102 -0.00125 0.79067 D33 -1.22026 0.00011 -0.00054 -0.00036 -0.00090 -1.22116 D34 -1.47465 0.00080 0.00094 0.00237 0.00331 -1.47135 D35 0.72930 0.00095 0.00071 0.00225 0.00296 0.73226 D36 2.75106 0.00055 0.00102 0.00196 0.00298 2.75405 D37 -0.04028 0.00064 -0.00170 -0.00326 -0.00495 -0.04524 D38 1.85772 0.00079 -0.00164 -0.00307 -0.00471 1.85300 D39 -2.39664 0.00045 -0.00199 -0.00302 -0.00502 -2.40165 D40 -0.01046 0.00049 -0.00279 0.00145 -0.00134 -0.01180 D41 -2.70191 -0.00013 -0.00030 0.00057 0.00027 -2.70164 D42 2.68539 0.00105 -0.00194 0.00065 -0.00128 2.68411 D43 -0.00605 0.00043 0.00056 -0.00023 0.00033 -0.00573 D44 1.53790 -0.00040 0.00068 0.00251 0.00319 1.54109 D45 0.01552 -0.00035 -0.00086 -0.00020 -0.00106 0.01446 D46 -3.11214 -0.00046 -0.00136 -0.00119 -0.00255 -3.11469 D47 -2.01610 0.00008 0.00103 0.00175 0.00278 -2.01332 D48 2.74471 0.00013 -0.00051 -0.00096 -0.00147 2.74324 D49 -0.38295 0.00001 -0.00101 -0.00194 -0.00295 -0.38591 D50 -0.00530 -0.00037 -0.00008 0.00059 0.00051 -0.00479 D51 3.12621 0.00022 0.00053 0.00065 0.00117 3.12739 D52 -2.73014 -0.00109 0.00253 -0.00047 0.00207 -2.72807 D53 0.40137 -0.00049 0.00314 -0.00041 0.00274 0.40411 D54 -1.61992 0.00082 -0.00014 -0.00040 -0.00054 -1.62046 D55 -0.01876 0.00011 0.00080 0.00057 0.00137 -0.01739 D56 3.11184 0.00021 0.00120 0.00135 0.00255 3.11439 D57 0.01501 0.00015 -0.00046 -0.00071 -0.00117 0.01384 D58 -3.11863 -0.00032 -0.00094 -0.00075 -0.00169 -3.12032 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.010185 0.001800 NO RMS Displacement 0.002625 0.001200 NO Predicted change in Energy=-2.760866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004053 -0.120121 -0.118348 2 1 0 0.030816 -0.211681 0.976843 3 6 0 1.153204 0.046951 -0.858350 4 1 0 2.135520 0.111873 -0.362394 5 6 0 1.179537 -0.316054 -2.301847 6 1 0 1.984325 0.258801 -2.835642 7 1 0 1.473783 -1.401656 -2.365334 8 6 0 -1.240851 0.048603 -0.767720 9 1 0 -2.167919 0.085377 -0.177543 10 6 0 -1.236673 0.378646 -2.111595 11 1 0 -2.161794 0.704405 -2.614911 12 6 0 -0.155406 -0.120156 -3.005795 13 1 0 -0.027578 0.566584 -3.886016 14 1 0 -0.499509 -1.107733 -3.424119 15 6 0 -0.438889 2.382609 -1.678381 16 6 0 0.797742 2.209797 -1.047397 17 1 0 -1.393658 2.608801 -1.198921 18 6 0 -0.164064 2.823513 -3.073863 19 1 0 1.003584 2.284193 0.022740 20 6 0 1.851070 2.534460 -2.049142 21 8 0 1.231587 2.890118 -3.264814 22 8 0 -0.854143 3.133227 -4.031292 23 8 0 3.070823 2.564092 -2.037549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099565 0.000000 3 C 1.383748 2.166698 0.000000 4 H 2.165907 2.515556 1.102330 0.000000 5 C 2.491373 3.475667 1.488674 2.204201 0.000000 6 H 3.388350 4.309593 2.155302 2.482217 1.123868 7 H 2.979140 3.829927 2.114765 2.596234 1.126563 8 C 1.407061 2.174485 2.395771 3.401202 2.888737 9 H 2.174408 2.501057 3.390403 4.307489 3.984881 10 C 2.396071 3.390201 2.718852 3.808222 2.521284 11 H 3.401252 4.306675 3.808802 4.887928 3.507683 12 C 2.891411 3.988040 2.520299 3.505674 1.521838 13 H 3.829809 4.925089 3.291053 4.159527 2.178479 14 H 3.485538 4.522457 3.263116 4.219594 2.169204 15 C 2.981013 3.741814 2.943214 3.676363 3.207927 16 C 2.633348 3.247965 2.199999 2.580729 2.845933 17 H 3.247407 3.836429 3.628439 4.403353 4.048771 18 C 4.174404 5.065431 3.788534 4.471369 3.501164 19 H 2.610740 2.843585 2.409141 2.479634 3.492270 20 C 3.770444 4.473388 2.844768 2.965630 2.939429 21 O 4.526432 5.390237 3.725696 4.118225 3.348067 22 O 5.159268 6.087115 4.860257 5.614933 4.361694 23 O 4.510343 5.102266 3.376947 3.113569 3.455728 6 7 8 9 10 6 H 0.000000 7 H 1.799711 0.000000 8 C 3.836958 3.467689 0.000000 9 H 4.933224 4.501076 1.099598 0.000000 10 C 3.303549 3.252757 1.383816 2.166514 0.000000 11 H 4.175834 4.208944 2.165717 2.514756 1.102405 12 C 2.179681 2.169491 2.493121 3.477278 1.489139 13 H 2.290365 2.905259 3.385869 4.308757 2.155412 14 H 2.895368 2.258605 2.990511 3.840228 2.115526 15 C 3.423709 4.295449 2.630595 3.243352 2.200001 16 C 2.900377 3.903406 2.984098 3.750327 2.936746 17 H 4.428558 5.066211 2.600749 2.830258 2.414790 18 C 3.354113 4.586568 3.765353 4.461108 2.837926 19 H 3.637914 4.416952 3.264993 3.864368 3.633903 20 C 2.411423 3.966778 4.169113 5.064896 3.766377 21 O 2.770313 4.391702 4.519141 5.380934 3.705363 22 O 4.212933 5.362818 4.507255 5.085939 3.379242 23 O 2.670542 4.287789 5.150794 6.086712 4.830754 11 12 13 14 15 11 H 0.000000 12 C 2.204152 0.000000 13 H 2.487887 1.123717 0.000000 14 H 2.588794 1.126371 1.799835 0.000000 15 C 2.581058 2.847143 2.888040 3.903046 0.000000 16 C 3.671807 3.189435 3.382168 4.282251 1.399021 17 H 2.494350 3.499324 3.641058 4.423079 1.092075 18 C 2.948250 2.944468 2.402488 3.961047 1.489058 19 H 4.412772 4.036852 4.392249 5.064118 2.232538 20 C 4.446603 3.462386 3.282675 4.547676 2.324744 21 O 4.088368 3.324543 2.714811 4.359459 2.358988 22 O 3.100848 3.482007 2.700364 4.298856 2.504407 23 O 5.583195 4.307115 4.123949 5.305860 3.532707 16 17 18 19 20 16 C 0.000000 17 H 2.232576 0.000000 18 C 2.325572 2.252423 0.000000 19 H 1.092290 2.710091 3.353090 0.000000 20 C 1.489430 3.355095 2.279116 2.252457 0.000000 21 O 2.359660 3.352456 1.410228 3.350692 1.410003 22 O 3.533423 2.930601 1.220165 4.539513 3.406702 23 O 2.504560 4.542784 3.406720 2.931998 1.220168 21 22 23 21 O 0.000000 22 O 2.235366 0.000000 23 O 2.235008 4.438951 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304718 0.664730 -0.679542 2 1 0 -2.900830 1.189470 -1.440030 3 6 0 -1.405918 1.348236 0.120294 4 1 0 -1.253653 2.433136 -0.001932 5 6 0 -0.981853 0.778342 1.428552 6 1 0 0.019404 1.190770 1.729328 7 1 0 -1.716456 1.141000 2.201845 8 6 0 -2.283931 -0.741950 -0.654260 9 1 0 -2.866211 -1.310913 -1.393413 10 6 0 -1.361971 -1.369899 0.164652 11 1 0 -1.178229 -2.453534 0.079384 12 6 0 -0.946903 -0.742944 1.450024 13 1 0 0.076955 -1.098808 1.746361 14 1 0 -1.652414 -1.116290 2.244743 15 6 0 0.307405 -0.707004 -1.105684 16 6 0 0.292273 0.691907 -1.114765 17 1 0 -0.078953 -1.371909 -1.881092 18 6 0 1.437645 -1.130076 -0.233410 19 1 0 -0.099232 1.338013 -1.903668 20 6 0 1.408735 1.148844 -0.241196 21 8 0 2.071013 0.019517 0.282366 22 8 0 1.912392 -2.202903 0.101941 23 8 0 1.852226 2.235630 0.092004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2165091 0.8822093 0.6766779 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6106561779 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509767021329E-01 A.U. after 12 cycles Convg = 0.6396D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109288 -0.000098955 0.000012903 2 1 -0.000004223 0.000001072 0.000020995 3 6 0.001464904 -0.009114534 0.000973318 4 1 0.000001272 -0.000043667 -0.000025848 5 6 -0.000043474 -0.000003775 -0.000105160 6 1 0.000022618 0.000081060 0.000022803 7 1 0.000021981 0.000036131 0.000006849 8 6 -0.000115449 0.000046385 -0.000113568 9 1 -0.000020458 0.000010343 0.000009632 10 6 -0.003427353 -0.008602177 -0.001800251 11 1 0.000038038 -0.000018824 -0.000016303 12 6 0.000005144 0.000027340 0.000204145 13 1 -0.000133139 0.000061585 -0.000187841 14 1 -0.000045337 0.000004143 -0.000023196 15 6 0.003567285 0.008320038 0.002026069 16 6 -0.001616708 0.009466858 -0.000843360 17 1 0.000009048 0.000068217 -0.000066748 18 6 0.000267935 -0.000054783 -0.000071958 19 1 0.000017361 -0.000123437 -0.000135210 20 6 -0.000066269 -0.000047558 -0.000065158 21 8 -0.000126193 0.000113286 0.000085136 22 8 0.000046108 -0.000159796 0.000068320 23 8 0.000027624 0.000031048 0.000024432 ------------------------------------------------------------------- Cartesian Forces: Max 0.009466858 RMS 0.002266766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008597134 RMS 0.001103376 Search for a local minimum. Step number 20 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -3.57D-06 DEPred=-2.76D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 1.90D-02 DXNew= 2.5264D+00 5.6991D-02 Trust test= 1.29D+00 RLast= 1.90D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00312 0.00806 0.00960 0.01417 0.01644 Eigenvalues --- 0.01770 0.02038 0.02178 0.02286 0.02370 Eigenvalues --- 0.02493 0.02831 0.03305 0.03657 0.03879 Eigenvalues --- 0.04056 0.05166 0.05486 0.06688 0.07286 Eigenvalues --- 0.08894 0.09960 0.11028 0.13253 0.13857 Eigenvalues --- 0.14529 0.14904 0.15085 0.15717 0.15824 Eigenvalues --- 0.16963 0.17254 0.20309 0.21079 0.21602 Eigenvalues --- 0.24351 0.25727 0.28410 0.30033 0.30447 Eigenvalues --- 0.31034 0.31164 0.32527 0.33110 0.33650 Eigenvalues --- 0.33710 0.33758 0.34232 0.34559 0.34930 Eigenvalues --- 0.37948 0.38831 0.42781 0.45449 0.49120 Eigenvalues --- 0.51366 0.61790 0.65653 0.68934 0.99379 Eigenvalues --- 1.099681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.03453239D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81342 -0.70698 -0.15000 0.03477 0.00879 Iteration 1 RMS(Cart)= 0.00352202 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00000853 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07788 0.00002 -0.00001 0.00004 0.00002 2.07790 R2 2.61491 -0.00005 0.00030 0.00004 0.00034 2.61524 R3 2.65896 0.00016 -0.00055 0.00023 -0.00032 2.65864 R4 2.08310 -0.00001 -0.00006 0.00004 -0.00001 2.08309 R5 2.81319 0.00080 0.00001 0.00020 0.00021 2.81340 R6 4.15740 0.00771 0.00000 0.00000 0.00000 4.15740 R7 4.55262 0.00181 0.00549 -0.00017 0.00533 4.55794 R8 2.12380 -0.00002 0.00008 0.00009 0.00016 2.12396 R9 2.12889 -0.00003 0.00002 -0.00010 -0.00008 2.12882 R10 2.87586 0.00043 -0.00025 -0.00002 -0.00027 2.87559 R11 4.55693 -0.00024 0.00051 -0.00507 -0.00456 4.55237 R12 2.07794 0.00002 0.00003 0.00002 0.00005 2.07799 R13 2.61503 0.00003 0.00039 -0.00005 0.00034 2.61538 R14 2.08324 -0.00003 -0.00004 -0.00006 -0.00010 2.08314 R15 2.81407 -0.00007 0.00010 -0.00010 0.00000 2.81406 R16 4.15740 0.00860 0.00000 0.00000 0.00000 4.15740 R17 2.12352 0.00113 0.00050 -0.00002 0.00048 2.12400 R18 2.12853 0.00002 -0.00022 0.00001 -0.00021 2.12832 R19 4.54004 0.00048 0.00083 0.00086 0.00168 4.54173 R20 2.64377 -0.00040 0.00053 -0.00017 0.00036 2.64413 R21 2.06372 -0.00002 0.00000 0.00002 0.00002 2.06374 R22 2.81391 -0.00046 -0.00020 -0.00014 -0.00034 2.81357 R23 2.06413 -0.00088 0.00019 -0.00010 0.00009 2.06422 R24 2.81461 -0.00028 0.00008 0.00007 0.00015 2.81477 R25 2.66494 -0.00017 0.00035 -0.00017 0.00018 2.66512 R26 2.30578 -0.00012 0.00010 -0.00009 0.00000 2.30578 R27 2.66452 -0.00048 -0.00030 -0.00001 -0.00031 2.66421 R28 2.30578 0.00003 0.00001 0.00008 0.00009 2.30587 A1 2.11319 -0.00001 -0.00025 -0.00013 -0.00038 2.11281 A2 2.09155 0.00001 0.00033 -0.00002 0.00031 2.09186 A3 2.06444 0.00000 -0.00010 0.00010 -0.00001 2.06443 A4 2.10804 0.00009 -0.00004 0.00011 0.00008 2.10812 A5 2.09891 -0.00019 -0.00004 0.00023 0.00019 2.09910 A6 2.02068 0.00009 -0.00003 -0.00019 -0.00022 2.02046 A7 1.92676 0.00007 -0.00019 -0.00027 -0.00045 1.92630 A8 1.86946 -0.00011 0.00011 -0.00005 0.00006 1.86952 A9 1.98408 0.00011 0.00014 0.00020 0.00034 1.98442 A10 1.85365 -0.00004 0.00000 -0.00006 -0.00007 1.85358 A11 1.92048 -0.00005 -0.00014 0.00013 0.00000 1.92048 A12 1.90402 0.00000 0.00008 0.00004 0.00011 1.90413 A13 2.09138 -0.00007 0.00028 0.00008 0.00036 2.09174 A14 2.06478 0.00015 -0.00001 0.00011 0.00009 2.06487 A15 2.11274 -0.00007 -0.00033 -0.00007 -0.00041 2.11233 A16 2.10753 -0.00007 -0.00018 0.00013 -0.00005 2.10748 A17 2.10070 0.00019 -0.00038 -0.00014 -0.00052 2.10018 A18 2.01990 -0.00012 0.00021 -0.00002 0.00019 2.02009 A19 1.98481 -0.00019 -0.00025 0.00009 -0.00016 1.98465 A20 1.91901 0.00048 0.00016 0.00009 0.00026 1.91927 A21 1.90383 0.00015 0.00032 0.00035 0.00067 1.90450 A22 1.92651 0.00013 -0.00013 -0.00023 -0.00036 1.92615 A23 1.87012 -0.00028 0.00033 -0.00005 0.00028 1.87040 A24 1.85424 -0.00033 -0.00044 -0.00028 -0.00072 1.85352 A25 1.87848 0.00188 -0.00095 -0.00129 -0.00225 1.87623 A26 2.21475 0.00015 -0.00063 0.00016 -0.00046 2.21428 A27 1.87141 -0.00017 -0.00008 -0.00001 -0.00010 1.87132 A28 2.10770 0.00022 0.00070 -0.00027 0.00042 2.10812 A29 2.21434 0.00025 -0.00035 0.00012 -0.00023 2.21411 A30 1.87009 0.00023 -0.00010 0.00003 -0.00007 1.87002 A31 2.10692 -0.00020 -0.00025 -0.00028 -0.00052 2.10640 A32 1.61995 -0.00075 0.00072 0.00049 0.00121 1.62116 A33 1.51314 0.00022 0.00357 0.00298 0.00655 1.51969 A34 1.57612 0.00047 -0.00440 -0.00248 -0.00688 1.56924 A35 1.90026 0.00008 0.00010 0.00009 0.00018 1.90044 A36 2.35482 0.00021 0.00027 -0.00015 0.00012 2.35494 A37 2.02804 -0.00029 -0.00036 0.00006 -0.00029 2.02776 A38 1.90091 -0.00017 0.00015 -0.00009 0.00006 1.90097 A39 2.35444 0.00007 -0.00040 -0.00010 -0.00050 2.35394 A40 2.02781 0.00011 0.00025 0.00018 0.00043 2.02824 A41 1.88194 0.00004 -0.00003 0.00000 -0.00003 1.88191 D1 -0.02124 0.00008 0.00030 0.00032 0.00062 -0.02062 D2 2.75367 0.00006 -0.00004 0.00077 0.00073 2.75441 D3 2.94096 0.00011 0.00025 -0.00002 0.00022 2.94118 D4 -0.56731 0.00009 -0.00010 0.00043 0.00033 -0.56698 D5 -0.00301 0.00004 0.00014 0.00032 0.00047 -0.00254 D6 2.95967 0.00010 -0.00029 0.00102 0.00073 2.96040 D7 -2.96750 0.00001 0.00026 0.00068 0.00094 -2.96656 D8 -0.00482 0.00007 -0.00017 0.00137 0.00120 -0.00362 D9 2.72094 0.00009 -0.00083 -0.00272 -0.00355 2.71738 D10 -1.55136 0.00002 -0.00087 -0.00297 -0.00384 -1.55520 D11 0.55313 0.00002 -0.00061 -0.00283 -0.00345 0.54969 D12 -0.76974 0.00008 -0.00116 -0.00224 -0.00340 -0.77314 D13 1.24114 0.00001 -0.00120 -0.00248 -0.00368 1.23746 D14 -2.93755 0.00001 -0.00094 -0.00235 -0.00329 -2.94084 D15 -0.01426 -0.00017 0.00152 0.00326 0.00478 -0.00948 D16 2.15598 0.00024 0.00129 0.00310 0.00439 2.16037 D17 -2.10038 0.00020 0.00103 0.00302 0.00405 -2.09632 D18 -2.18545 -0.00030 0.00176 0.00337 0.00513 -2.18032 D19 -0.01521 0.00010 0.00153 0.00321 0.00474 -0.01047 D20 2.01162 0.00007 0.00128 0.00313 0.00440 2.01602 D21 2.07068 -0.00023 0.00180 0.00335 0.00515 2.07583 D22 -2.04226 0.00018 0.00157 0.00319 0.00476 -2.03750 D23 -0.01544 0.00014 0.00132 0.00311 0.00443 -0.01101 D24 -2.94011 -0.00005 0.00013 -0.00080 -0.00066 -2.94077 D25 0.56673 -0.00002 0.00122 -0.00070 0.00051 0.56724 D26 0.02029 0.00001 -0.00024 -0.00008 -0.00032 0.01997 D27 -2.75606 0.00004 0.00085 0.00001 0.00086 -2.75520 D28 -0.53244 0.00020 -0.00187 -0.00176 -0.00363 -0.53607 D29 -2.69863 -0.00040 -0.00180 -0.00178 -0.00357 -2.70221 D30 1.57272 0.00008 -0.00139 -0.00130 -0.00269 1.57003 D31 2.95687 0.00022 -0.00076 -0.00171 -0.00247 2.95439 D32 0.79067 -0.00038 -0.00069 -0.00172 -0.00241 0.78826 D33 -1.22116 0.00010 -0.00028 -0.00125 -0.00153 -1.22269 D34 -1.47135 0.00080 0.00239 0.00239 0.00479 -1.46656 D35 0.73226 0.00099 0.00209 0.00242 0.00451 0.73677 D36 2.75405 0.00055 0.00217 0.00209 0.00426 2.75831 D37 -0.04524 0.00073 -0.00371 -0.00248 -0.00619 -0.05143 D38 1.85300 0.00085 -0.00354 -0.00231 -0.00584 1.84717 D39 -2.40165 0.00052 -0.00369 -0.00217 -0.00587 -2.40753 D40 -0.01180 0.00052 -0.00106 0.00148 0.00042 -0.01138 D41 -2.70164 -0.00009 0.00060 0.00185 0.00244 -2.69920 D42 2.68411 0.00102 -0.00087 0.00110 0.00023 2.68434 D43 -0.00573 0.00042 0.00078 0.00147 0.00225 -0.00347 D44 1.54109 -0.00035 0.00247 0.00164 0.00411 1.54520 D45 0.01446 -0.00033 -0.00156 -0.00168 -0.00324 0.01123 D46 -3.11469 -0.00042 -0.00301 -0.00139 -0.00441 -3.11909 D47 -2.01332 0.00011 0.00225 0.00142 0.00367 -2.00965 D48 2.74324 0.00013 -0.00178 -0.00190 -0.00368 2.73957 D49 -0.38591 0.00004 -0.00323 -0.00162 -0.00485 -0.39075 D50 -0.00479 -0.00038 0.00023 -0.00080 -0.00057 -0.00536 D51 3.12739 0.00020 0.00043 -0.00123 -0.00080 3.12658 D52 -2.72807 -0.00107 0.00180 -0.00058 0.00122 -2.72685 D53 0.40411 -0.00049 0.00200 -0.00101 0.00099 0.40509 D54 -1.62046 0.00082 -0.00028 -0.00037 -0.00064 -1.62110 D55 -0.01739 0.00009 0.00169 0.00117 0.00286 -0.01453 D56 3.11439 0.00017 0.00285 0.00094 0.00379 3.11817 D57 0.01384 0.00017 -0.00121 -0.00026 -0.00147 0.01238 D58 -3.12032 -0.00029 -0.00136 0.00009 -0.00128 -3.12160 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.013246 0.001800 NO RMS Displacement 0.003524 0.001200 NO Predicted change in Energy=-2.959155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003279 -0.120742 -0.118766 2 1 0 0.033130 -0.213049 0.976325 3 6 0 1.153355 0.047003 -0.859922 4 1 0 2.136259 0.111092 -0.365041 5 6 0 1.178255 -0.314036 -2.304052 6 1 0 1.980424 0.264372 -2.838130 7 1 0 1.476141 -1.398482 -2.369584 8 6 0 -1.240600 0.048786 -0.766568 9 1 0 -2.167186 0.085978 -0.175612 10 6 0 -1.237953 0.378870 -2.110624 11 1 0 -2.163631 0.704607 -2.612815 12 6 0 -0.158201 -0.121532 -3.005756 13 1 0 -0.033191 0.563182 -3.888284 14 1 0 -0.502427 -1.110096 -3.421341 15 6 0 -0.438407 2.382575 -1.679467 16 6 0 0.797173 2.209993 -1.045939 17 1 0 -1.393646 2.610202 -1.201606 18 6 0 -0.160747 2.821149 -3.074930 19 1 0 1.000888 2.285752 0.024556 20 6 0 1.852394 2.535642 -2.045489 21 8 0 1.235331 2.890833 -3.262336 22 8 0 -0.848758 3.126218 -4.035338 23 8 0 3.072133 2.566332 -2.030673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099577 0.000000 3 C 1.383926 2.166642 0.000000 4 H 2.166107 2.515449 1.102323 0.000000 5 C 2.491758 3.475973 1.488785 2.204148 0.000000 6 H 3.387968 4.309287 2.155133 2.482730 1.123953 7 H 2.981188 3.831794 2.114875 2.594757 1.126522 8 C 1.406894 2.174539 2.395775 3.401218 2.889006 9 H 2.174502 2.501553 3.390544 4.307686 3.985254 10 C 2.396149 3.390468 2.718960 3.808421 2.521031 11 H 3.401265 4.306946 3.808868 4.888129 3.507303 12 C 2.891144 3.987725 2.520553 3.506000 1.521697 13 H 3.831176 4.926597 3.293221 4.162228 2.178739 14 H 3.483528 4.520064 3.262109 4.218404 2.169501 15 C 2.981899 3.743373 2.942832 3.676446 3.205529 16 C 2.633002 3.247221 2.199999 2.581116 2.845838 17 H 3.250188 3.840549 3.629594 4.405182 4.047374 18 C 4.173539 5.065236 3.785368 4.468126 3.495221 19 H 2.611533 2.843664 2.411959 2.483949 3.494678 20 C 3.769902 4.471732 2.843862 2.963601 2.939725 21 O 4.526122 5.389399 3.723666 4.114967 3.345558 22 O 5.157240 6.086476 4.855232 5.610025 4.352181 23 O 4.509315 5.099269 3.376299 3.111012 3.458039 6 7 8 9 10 6 H 0.000000 7 H 1.799699 0.000000 8 C 3.835732 3.470580 0.000000 9 H 4.931886 4.504550 1.099625 0.000000 10 C 3.301564 3.254589 1.383997 2.166456 0.000000 11 H 4.173460 4.210711 2.165806 2.514493 1.102352 12 C 2.179619 2.169422 2.492902 3.476895 1.489137 13 H 2.290580 2.903904 3.386377 4.308780 2.155342 14 H 2.897213 2.259223 2.989268 3.838850 2.115655 15 C 3.417606 4.293966 2.631249 3.244166 2.200000 16 C 2.897840 3.903092 2.983519 3.749178 2.937398 17 H 4.423289 5.066498 2.602602 2.832443 2.414415 18 C 3.343322 4.580633 3.765716 4.462398 2.838131 19 H 3.638742 4.419429 3.264071 3.862093 3.634226 20 C 2.409012 3.965341 4.169737 5.065009 3.769105 21 O 2.762864 4.387849 4.520656 5.382583 3.708576 22 O 4.198540 5.352830 4.506549 5.087120 3.376968 23 O 2.672609 4.287401 5.151279 6.086368 4.834070 11 12 13 14 15 11 H 0.000000 12 C 2.204236 0.000000 13 H 2.487085 1.123973 0.000000 14 H 2.589683 1.126260 1.799465 0.000000 15 C 2.581300 2.847474 2.890201 3.903456 0.000000 16 C 3.672554 3.192120 3.388276 4.284213 1.399215 17 H 2.493127 3.499093 3.641342 4.422908 1.092084 18 C 2.950397 2.943495 2.403379 3.961241 1.488878 19 H 4.412474 4.039962 4.398509 5.066157 2.232631 20 C 4.450057 3.467734 3.292707 4.552972 2.324903 21 O 4.093215 3.328980 2.723770 4.364919 2.359068 22 O 3.101074 3.476317 2.693683 4.294565 2.504300 23 O 5.587320 4.313984 4.135985 5.312962 3.532847 16 17 18 19 20 16 C 0.000000 17 H 2.232507 0.000000 18 C 2.325495 2.252528 0.000000 19 H 1.092337 2.709711 3.353038 0.000000 20 C 1.489510 3.354769 2.279035 2.252243 0.000000 21 O 2.359649 3.352146 1.410323 3.350336 1.409838 22 O 3.533420 2.931418 1.220167 4.539858 3.406537 23 O 2.504421 4.542297 3.406893 2.931340 1.220216 21 22 23 21 O 0.000000 22 O 2.235255 0.000000 23 O 2.235204 4.439092 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302046 0.675969 -0.675722 2 1 0 -2.896236 1.207431 -1.433056 3 6 0 -1.399607 1.351667 0.126954 4 1 0 -1.243092 2.436586 0.010473 5 6 0 -0.976188 0.773171 1.431768 6 1 0 0.028758 1.177649 1.731351 7 1 0 -1.706065 1.137786 2.208549 8 6 0 -2.287011 -0.730731 -0.657820 9 1 0 -2.871473 -1.293778 -1.399815 10 6 0 -1.367790 -1.366929 0.158105 11 1 0 -1.189021 -2.450911 0.067520 12 6 0 -0.951467 -0.748249 1.447073 13 1 0 0.069559 -1.112533 1.743920 14 1 0 -1.660468 -1.120773 2.238908 15 6 0 0.305374 -0.704803 -1.107643 16 6 0 0.294236 0.694354 -1.113543 17 1 0 -0.081910 -1.366432 -1.885400 18 6 0 1.433221 -1.132899 -0.235030 19 1 0 -0.094714 1.343201 -1.901525 20 6 0 1.412972 1.146041 -0.240017 21 8 0 2.071998 0.013772 0.280842 22 8 0 1.902323 -2.207814 0.101585 23 8 0 1.859991 2.231071 0.094363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2164072 0.8823916 0.6767829 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6156788112 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509809201340E-01 A.U. after 13 cycles Convg = 0.5489D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265397 -0.000036272 -0.000016666 2 1 -0.000027459 -0.000017230 0.000014112 3 6 0.001323314 -0.008980360 0.000931490 4 1 -0.000010173 -0.000022870 -0.000013301 5 6 0.000062313 -0.000010116 -0.000039585 6 1 0.000002474 0.000031151 0.000012889 7 1 0.000013783 0.000015435 0.000003081 8 6 -0.000211567 0.000085486 -0.000225378 9 1 0.000011168 0.000003669 0.000028062 10 6 -0.003358806 -0.008630830 -0.001645004 11 1 0.000029528 0.000009316 -0.000028486 12 6 -0.000033901 0.000275282 0.000054442 13 1 -0.000100806 0.000003425 -0.000067651 14 1 -0.000047814 -0.000078229 0.000016976 15 6 0.003618611 0.008117723 0.002142837 16 6 -0.001627815 0.009464760 -0.000887892 17 1 0.000000138 0.000054487 -0.000097942 18 6 0.000276093 0.000010472 -0.000169011 19 1 -0.000002897 -0.000226862 -0.000164405 20 6 0.000005585 -0.000057299 0.000085183 21 8 -0.000158401 0.000037055 0.000031494 22 8 0.000023618 -0.000087639 0.000061429 23 8 -0.000052382 0.000039446 -0.000026673 ------------------------------------------------------------------- Cartesian Forces: Max 0.009464760 RMS 0.002248636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008482015 RMS 0.001087643 Search for a local minimum. Step number 21 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 DE= -4.22D-06 DEPred=-2.96D-06 R= 1.43D+00 SS= 1.41D+00 RLast= 2.80D-02 DXNew= 2.5264D+00 8.4033D-02 Trust test= 1.43D+00 RLast= 2.80D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 0 1 ITU= 0 Eigenvalues --- 0.00243 0.00714 0.01018 0.01385 0.01559 Eigenvalues --- 0.01777 0.02069 0.02143 0.02185 0.02401 Eigenvalues --- 0.02514 0.02752 0.03286 0.03684 0.03859 Eigenvalues --- 0.04082 0.05302 0.05543 0.06606 0.07420 Eigenvalues --- 0.08403 0.09885 0.10948 0.13237 0.13965 Eigenvalues --- 0.14287 0.14848 0.15077 0.15712 0.15957 Eigenvalues --- 0.16827 0.17288 0.20315 0.21133 0.21627 Eigenvalues --- 0.24386 0.25973 0.28112 0.30099 0.30477 Eigenvalues --- 0.31009 0.31364 0.32309 0.33056 0.33654 Eigenvalues --- 0.33710 0.33758 0.34224 0.34566 0.34650 Eigenvalues --- 0.38013 0.39049 0.42926 0.45388 0.50032 Eigenvalues --- 0.51315 0.60794 0.65174 0.69992 0.98907 Eigenvalues --- 1.100081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.85592335D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.19147 -1.12646 -0.43863 0.31452 0.05909 Iteration 1 RMS(Cart)= 0.00533293 RMS(Int)= 0.00001445 Iteration 2 RMS(Cart)= 0.00001864 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000512 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07790 0.00001 0.00006 -0.00003 0.00003 2.07793 R2 2.61524 -0.00015 0.00004 -0.00014 -0.00010 2.61514 R3 2.65864 0.00019 -0.00007 0.00014 0.00007 2.65871 R4 2.08309 -0.00002 -0.00009 0.00001 -0.00007 2.08302 R5 2.81340 0.00074 0.00049 -0.00018 0.00031 2.81370 R6 4.15740 0.00759 0.00000 0.00000 0.00000 4.15740 R7 4.55794 0.00173 0.00062 0.00012 0.00075 4.55869 R8 2.12396 -0.00005 0.00022 -0.00007 0.00015 2.12411 R9 2.12882 -0.00001 -0.00015 0.00007 -0.00008 2.12874 R10 2.87559 0.00047 -0.00063 0.00045 -0.00018 2.87542 R11 4.55237 -0.00023 -0.00398 -0.00265 -0.00663 4.54574 R12 2.07799 0.00001 0.00011 -0.00007 0.00004 2.07803 R13 2.61538 -0.00008 0.00000 -0.00015 -0.00015 2.61522 R14 2.08314 -0.00001 -0.00020 0.00014 -0.00005 2.08309 R15 2.81406 -0.00008 -0.00031 0.00030 -0.00002 2.81404 R16 4.15740 0.00848 0.00000 0.00000 0.00000 4.15740 R17 2.12400 0.00102 0.00080 -0.00008 0.00072 2.12472 R18 2.12832 0.00008 -0.00011 0.00020 0.00009 2.12842 R19 4.54173 0.00050 -0.00086 0.00088 0.00002 4.54175 R20 2.64413 -0.00048 -0.00018 -0.00010 -0.00028 2.64385 R21 2.06374 -0.00003 0.00000 -0.00003 -0.00003 2.06371 R22 2.81357 -0.00038 0.00017 0.00019 0.00036 2.81393 R23 2.06422 -0.00089 -0.00030 -0.00001 -0.00031 2.06391 R24 2.81477 -0.00031 0.00006 -0.00016 -0.00010 2.81467 R25 2.66512 -0.00021 -0.00025 0.00005 -0.00020 2.66492 R26 2.30578 -0.00008 -0.00010 0.00014 0.00005 2.30583 R27 2.66421 -0.00042 -0.00028 0.00015 -0.00012 2.66408 R28 2.30587 -0.00005 0.00007 -0.00009 -0.00002 2.30585 A1 2.11281 0.00001 -0.00018 0.00007 -0.00011 2.11270 A2 2.09186 -0.00003 0.00011 -0.00015 -0.00005 2.09182 A3 2.06443 0.00003 -0.00008 0.00017 0.00009 2.06452 A4 2.10812 0.00006 0.00023 -0.00019 0.00004 2.10816 A5 2.09910 -0.00016 0.00016 0.00033 0.00050 2.09959 A6 2.02046 0.00009 -0.00054 -0.00005 -0.00059 2.01987 A7 1.92630 0.00009 -0.00038 -0.00013 -0.00051 1.92579 A8 1.86952 -0.00008 -0.00009 0.00014 0.00005 1.86956 A9 1.98442 0.00006 0.00027 -0.00013 0.00014 1.98457 A10 1.85358 -0.00005 -0.00014 0.00003 -0.00011 1.85347 A11 1.92048 -0.00004 0.00008 -0.00003 0.00005 1.92053 A12 1.90413 0.00001 0.00023 0.00014 0.00037 1.90450 A13 2.09174 -0.00009 0.00020 -0.00013 0.00008 2.09182 A14 2.06487 0.00012 0.00015 -0.00022 -0.00008 2.06480 A15 2.11233 -0.00002 -0.00026 0.00026 0.00000 2.11233 A16 2.10748 -0.00007 0.00019 0.00002 0.00020 2.10768 A17 2.10018 0.00020 -0.00015 -0.00003 -0.00018 2.10000 A18 2.02009 -0.00013 -0.00022 0.00011 -0.00010 2.01999 A19 1.98465 -0.00017 0.00000 -0.00011 -0.00011 1.98454 A20 1.91927 0.00047 0.00037 0.00014 0.00050 1.91977 A21 1.90450 0.00011 0.00108 -0.00058 0.00050 1.90500 A22 1.92615 0.00014 -0.00051 0.00057 0.00006 1.92620 A23 1.87040 -0.00029 0.00003 -0.00028 -0.00026 1.87015 A24 1.85352 -0.00029 -0.00101 0.00026 -0.00075 1.85277 A25 1.87623 0.00189 -0.00151 -0.00100 -0.00253 1.87370 A26 2.21428 0.00017 0.00011 0.00027 0.00038 2.21467 A27 1.87132 -0.00016 -0.00032 0.00005 -0.00027 1.87105 A28 2.10812 0.00019 -0.00035 -0.00024 -0.00059 2.10752 A29 2.21411 0.00023 0.00101 0.00016 0.00118 2.21529 A30 1.87002 0.00024 0.00009 0.00012 0.00022 1.87024 A31 2.10640 -0.00017 -0.00057 0.00033 -0.00023 2.10617 A32 1.62116 -0.00078 0.00094 -0.00015 0.00078 1.62194 A33 1.51969 0.00019 0.00679 0.00232 0.00910 1.52879 A34 1.56924 0.00051 -0.00663 -0.00198 -0.00861 1.56063 A35 1.90044 0.00005 0.00033 -0.00020 0.00013 1.90057 A36 2.35494 0.00022 -0.00025 0.00000 -0.00026 2.35468 A37 2.02776 -0.00027 -0.00007 0.00020 0.00014 2.02790 A38 1.90097 -0.00017 0.00013 -0.00012 0.00000 1.90098 A39 2.35394 0.00013 -0.00049 0.00020 -0.00029 2.35365 A40 2.02824 0.00005 0.00036 -0.00008 0.00028 2.02852 A41 1.88191 0.00003 -0.00019 0.00014 -0.00006 1.88186 D1 -0.02062 0.00006 0.00157 -0.00050 0.00107 -0.01955 D2 2.75441 0.00005 0.00100 -0.00023 0.00077 2.75518 D3 2.94118 0.00010 0.00061 0.00005 0.00066 2.94184 D4 -0.56698 0.00009 0.00004 0.00032 0.00036 -0.56662 D5 -0.00254 0.00004 0.00046 0.00106 0.00152 -0.00102 D6 2.96040 0.00010 0.00099 0.00054 0.00153 2.96193 D7 -2.96656 -0.00001 0.00144 0.00049 0.00193 -2.96463 D8 -0.00362 0.00005 0.00196 -0.00003 0.00194 -0.00168 D9 2.71738 0.00009 -0.00309 -0.00141 -0.00450 2.71289 D10 -1.55520 0.00003 -0.00350 -0.00136 -0.00486 -1.56006 D11 0.54969 0.00002 -0.00311 -0.00117 -0.00427 0.54541 D12 -0.77314 0.00007 -0.00348 -0.00118 -0.00466 -0.77780 D13 1.23746 0.00002 -0.00389 -0.00113 -0.00503 1.23244 D14 -2.94084 0.00001 -0.00350 -0.00094 -0.00444 -2.94528 D15 -0.00948 -0.00019 0.00406 0.00144 0.00550 -0.00398 D16 2.16037 0.00022 0.00366 0.00222 0.00588 2.16625 D17 -2.09632 0.00021 0.00327 0.00228 0.00555 -2.09078 D18 -2.18032 -0.00033 0.00429 0.00174 0.00603 -2.17429 D19 -0.01047 0.00009 0.00389 0.00252 0.00641 -0.00406 D20 2.01602 0.00007 0.00350 0.00258 0.00607 2.02210 D21 2.07583 -0.00025 0.00428 0.00163 0.00591 2.08174 D22 -2.03750 0.00017 0.00388 0.00242 0.00629 -2.03121 D23 -0.01101 0.00015 0.00349 0.00247 0.00596 -0.00505 D24 -2.94077 -0.00004 -0.00127 0.00072 -0.00054 -2.94131 D25 0.56724 -0.00003 -0.00067 0.00040 -0.00026 0.56698 D26 0.01997 0.00001 -0.00068 0.00016 -0.00053 0.01944 D27 -2.75520 0.00002 -0.00008 -0.00017 -0.00025 -2.75545 D28 -0.53607 0.00022 -0.00248 -0.00119 -0.00368 -0.53975 D29 -2.70221 -0.00038 -0.00256 -0.00174 -0.00430 -2.70651 D30 1.57003 0.00005 -0.00111 -0.00219 -0.00330 1.56673 D31 2.95439 0.00022 -0.00199 -0.00148 -0.00348 2.95092 D32 0.78826 -0.00038 -0.00207 -0.00203 -0.00410 0.78416 D33 -1.22269 0.00005 -0.00062 -0.00248 -0.00310 -1.22579 D34 -1.46656 0.00076 0.00510 0.00219 0.00729 -1.45926 D35 0.73677 0.00098 0.00499 0.00256 0.00756 0.74432 D36 2.75831 0.00055 0.00420 0.00266 0.00687 2.76518 D37 -0.05143 0.00073 -0.00662 -0.00319 -0.00981 -0.06124 D38 1.84717 0.00082 -0.00609 -0.00329 -0.00936 1.83781 D39 -2.40753 0.00052 -0.00595 -0.00304 -0.00901 -2.41654 D40 -0.01138 0.00054 0.00433 0.00139 0.00571 -0.00567 D41 -2.69920 -0.00010 0.00322 -0.00010 0.00313 -2.69607 D42 2.68434 0.00103 0.00289 0.00150 0.00439 2.68874 D43 -0.00347 0.00039 0.00179 0.00002 0.00181 -0.00166 D44 1.54520 -0.00036 0.00483 0.00274 0.00757 1.55277 D45 0.01123 -0.00029 -0.00268 0.00035 -0.00233 0.00890 D46 -3.11909 -0.00039 -0.00365 -0.00021 -0.00386 -3.12295 D47 -2.00965 0.00010 0.00365 0.00300 0.00664 -2.00301 D48 2.73957 0.00016 -0.00386 0.00061 -0.00326 2.73631 D49 -0.39075 0.00006 -0.00483 0.00005 -0.00478 -0.39554 D50 -0.00536 -0.00037 -0.00034 -0.00038 -0.00073 -0.00609 D51 3.12658 0.00022 -0.00088 -0.00030 -0.00117 3.12541 D52 -2.72685 -0.00108 -0.00182 -0.00171 -0.00354 -2.73040 D53 0.40509 -0.00049 -0.00236 -0.00163 -0.00399 0.40110 D54 -1.62110 0.00082 -0.00084 -0.00123 -0.00206 -1.62316 D55 -0.01453 0.00006 0.00245 -0.00059 0.00186 -0.01266 D56 3.11817 0.00014 0.00321 -0.00015 0.00306 3.12124 D57 0.01238 0.00018 -0.00135 0.00060 -0.00074 0.01164 D58 -3.12160 -0.00028 -0.00091 0.00053 -0.00038 -3.12198 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.020451 0.001800 NO RMS Displacement 0.005337 0.001200 NO Predicted change in Energy=-2.418402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001641 -0.121325 -0.119243 2 1 0 0.036930 -0.214774 0.975692 3 6 0 1.153516 0.047721 -0.862307 4 1 0 2.137384 0.110721 -0.369289 5 6 0 1.176357 -0.310676 -2.307295 6 1 0 1.974742 0.272592 -2.841924 7 1 0 1.479322 -1.393500 -2.375594 8 6 0 -1.240307 0.048813 -0.764388 9 1 0 -2.165632 0.086780 -0.171465 10 6 0 -1.240301 0.378482 -2.108465 11 1 0 -2.166800 0.704210 -2.609082 12 6 0 -0.162494 -0.122744 -3.005463 13 1 0 -0.041838 0.559325 -3.891122 14 1 0 -0.506705 -1.113011 -3.417122 15 6 0 -0.437606 2.381886 -1.681790 16 6 0 0.795828 2.210830 -1.044007 17 1 0 -1.394396 2.611322 -1.207952 18 6 0 -0.155104 2.817894 -3.077288 19 1 0 0.996546 2.284666 0.027021 20 6 0 1.854344 2.537204 -2.039753 21 8 0 1.241446 2.890459 -3.259189 22 8 0 -0.840079 3.117790 -4.041518 23 8 0 3.073945 2.569984 -2.019851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099592 0.000000 3 C 1.383874 2.166543 0.000000 4 H 2.166055 2.515318 1.102285 0.000000 5 C 2.492209 3.476420 1.488946 2.203864 0.000000 6 H 3.387366 4.308924 2.154962 2.483260 1.124032 7 H 2.983756 3.834189 2.115019 2.592487 1.126482 8 C 1.406930 2.174555 2.395825 3.401284 2.889647 9 H 2.174602 2.501636 3.390506 4.307627 3.986055 10 C 2.396058 3.390472 2.718947 3.808568 2.520855 11 H 3.401282 4.307152 3.808766 4.888241 3.506817 12 C 2.890700 3.987209 2.520726 3.506189 1.521604 13 H 3.833011 4.928621 3.296108 4.165760 2.179313 14 H 3.480594 4.516545 3.260477 4.216398 2.169829 15 C 2.982899 3.745670 2.941352 3.675790 3.200941 16 C 2.632507 3.246331 2.199999 2.581759 2.845820 17 H 3.254598 3.847572 3.630892 4.407928 4.044181 18 C 4.172839 5.065629 3.780540 4.462908 3.486205 19 H 2.608939 2.840429 2.412357 2.486888 3.495306 20 C 3.768396 4.468700 2.841665 2.959456 2.939670 21 O 4.524971 5.387721 3.719399 4.108670 3.340299 22 O 5.155491 6.086667 4.848415 5.602947 4.339115 23 O 4.507181 5.094273 3.374873 3.106361 3.461454 6 7 8 9 10 6 H 0.000000 7 H 1.799658 0.000000 8 C 3.834419 3.474569 0.000000 9 H 4.930372 4.509446 1.099648 0.000000 10 C 3.299344 3.256935 1.383916 2.166402 0.000000 11 H 4.170477 4.212969 2.165832 2.514596 1.102323 12 C 2.179636 2.169589 2.492696 3.476781 1.489128 13 H 2.291206 2.902460 3.387243 4.309251 2.155663 14 H 2.899712 2.260035 2.987474 3.837424 2.115490 15 C 3.407999 4.290632 2.632334 3.245715 2.200000 16 C 2.894669 3.902754 2.983010 3.747421 2.938774 17 H 4.414817 5.065594 2.605176 2.835916 2.412518 18 C 3.327191 4.571604 3.767622 4.465984 2.840247 19 H 3.638153 4.419790 3.260196 3.856095 3.632812 20 C 2.405502 3.962810 4.170791 5.065104 3.773808 21 O 2.750465 4.380597 4.523060 5.385428 3.713928 22 O 4.178204 5.339163 4.507591 5.091308 3.376489 23 O 2.676203 4.287025 5.152209 6.085721 4.839758 11 12 13 14 15 11 H 0.000000 12 C 2.204136 0.000000 13 H 2.485978 1.124352 0.000000 14 H 2.590586 1.126309 1.799302 0.000000 15 C 2.581584 2.846221 2.891281 3.902622 0.000000 16 C 3.673762 3.195506 3.396353 4.286746 1.399067 17 H 2.489347 3.496247 3.638613 4.420303 1.092067 18 C 2.955300 2.941524 2.403391 3.961203 1.489068 19 H 4.410628 4.041653 4.405325 5.066172 2.232998 20 C 4.455738 3.474990 3.306822 4.560237 2.324929 21 O 4.101032 3.333889 2.735021 4.371355 2.359248 22 O 3.104421 3.468947 2.684316 4.289602 2.504367 23 O 5.594079 4.323975 4.153614 5.323334 3.532798 16 17 18 19 20 16 C 0.000000 17 H 2.232566 0.000000 18 C 2.325302 2.252318 0.000000 19 H 1.092173 2.710805 3.353709 0.000000 20 C 1.489458 3.354355 2.278847 2.251921 0.000000 21 O 2.359555 3.351590 1.410215 3.350543 1.409772 22 O 3.533248 2.931361 1.220192 4.540958 3.406473 23 O 2.504213 4.541692 3.406816 2.930304 1.220205 21 22 23 21 O 0.000000 22 O 2.235277 0.000000 23 O 2.235334 4.439236 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.298070 0.692462 -0.669546 2 1 0 -2.889717 1.233629 -1.422005 3 6 0 -1.390131 1.356101 0.136889 4 1 0 -1.227308 2.440949 0.029064 5 6 0 -0.967547 0.765064 1.436527 6 1 0 0.042541 1.158044 1.734414 7 1 0 -1.690611 1.132146 2.218442 8 6 0 -2.292067 -0.714439 -0.662704 9 1 0 -2.879837 -1.267956 -1.409278 10 6 0 -1.377276 -1.362791 0.148481 11 1 0 -1.205592 -2.447199 0.049997 12 6 0 -0.957431 -0.756496 1.442173 13 1 0 0.059552 -1.133094 1.738968 14 1 0 -1.671386 -1.127776 2.230203 15 6 0 0.302016 -0.701653 -1.109642 16 6 0 0.296980 0.697403 -1.112019 17 1 0 -0.086413 -1.359945 -1.889632 18 6 0 1.427566 -1.136529 -0.237092 19 1 0 -0.091594 1.350848 -1.896149 20 6 0 1.418485 1.142299 -0.238647 21 8 0 2.072683 0.006101 0.279557 22 8 0 1.889688 -2.214408 0.099788 23 8 0 1.870782 2.224786 0.096837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2164808 0.8826123 0.6768658 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6333041477 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509857646917E-01 A.U. after 13 cycles Convg = 0.6376D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280391 -0.000006360 0.000004088 2 1 -0.000028867 -0.000019544 0.000011627 3 6 0.001323161 -0.009154385 0.000831581 4 1 0.000012237 0.000023077 0.000023735 5 6 0.000103978 0.000041107 0.000035991 6 1 -0.000020242 -0.000030447 -0.000012930 7 1 -0.000019060 0.000002457 -0.000009458 8 6 -0.000229343 0.000110834 -0.000227917 9 1 0.000031623 -0.000018856 0.000024574 10 6 -0.003318721 -0.008665587 -0.001703589 11 1 0.000013474 0.000020184 -0.000020546 12 6 -0.000074588 0.000346322 -0.000154808 13 1 -0.000078150 -0.000109379 0.000148593 14 1 -0.000004046 -0.000089095 0.000055558 15 6 0.003573564 0.008328239 0.002081433 16 6 -0.001599891 0.009334969 -0.000956812 17 1 -0.000012488 0.000026494 -0.000054536 18 6 0.000131315 -0.000044534 -0.000154237 19 1 -0.000044102 -0.000142031 -0.000063170 20 6 0.000048091 -0.000001937 0.000147430 21 8 -0.000117802 0.000024238 -0.000038817 22 8 0.000061293 -0.000011967 0.000096400 23 8 -0.000031826 0.000036200 -0.000064187 ------------------------------------------------------------------- Cartesian Forces: Max 0.009334969 RMS 0.002261469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008502126 RMS 0.001090519 Search for a local minimum. Step number 22 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 DE= -4.84D-06 DEPred=-2.42D-06 R= 2.00D+00 SS= 1.41D+00 RLast= 3.81D-02 DXNew= 2.5264D+00 1.1424D-01 Trust test= 2.00D+00 RLast= 3.81D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 0 ITU= 1 0 Eigenvalues --- 0.00206 0.00656 0.01052 0.01312 0.01510 Eigenvalues --- 0.01762 0.01955 0.02075 0.02184 0.02400 Eigenvalues --- 0.02508 0.02696 0.03363 0.03676 0.03942 Eigenvalues --- 0.04078 0.05281 0.05670 0.06424 0.07370 Eigenvalues --- 0.08164 0.09967 0.10884 0.13181 0.13817 Eigenvalues --- 0.14531 0.14811 0.15078 0.15712 0.16087 Eigenvalues --- 0.16738 0.17276 0.20278 0.21145 0.21674 Eigenvalues --- 0.24445 0.26272 0.27933 0.30077 0.30544 Eigenvalues --- 0.30993 0.31402 0.32211 0.33269 0.33661 Eigenvalues --- 0.33710 0.33758 0.34145 0.34579 0.35368 Eigenvalues --- 0.38358 0.39372 0.42770 0.45404 0.50002 Eigenvalues --- 0.51241 0.57232 0.65025 0.69459 0.98770 Eigenvalues --- 1.097061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.43552646D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44020 -0.12076 -0.82447 0.41819 0.08684 Iteration 1 RMS(Cart)= 0.00269712 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07793 0.00001 0.00003 0.00001 0.00004 2.07797 R2 2.61514 -0.00016 -0.00016 -0.00016 -0.00032 2.61482 R3 2.65871 0.00020 0.00033 0.00009 0.00042 2.65914 R4 2.08302 0.00002 -0.00002 0.00006 0.00004 2.08306 R5 2.81370 0.00071 0.00024 -0.00012 0.00012 2.81382 R6 4.15740 0.00763 0.00000 0.00000 0.00000 4.15740 R7 4.55869 0.00179 -0.00235 0.00050 -0.00185 4.55684 R8 2.12411 -0.00009 0.00006 -0.00008 -0.00001 2.12410 R9 2.12874 -0.00001 -0.00007 0.00002 -0.00005 2.12869 R10 2.87542 0.00048 -0.00005 0.00006 0.00000 2.87542 R11 4.54574 -0.00022 -0.00338 -0.00019 -0.00358 4.54216 R12 2.07803 -0.00001 0.00003 -0.00004 -0.00001 2.07802 R13 2.61522 -0.00007 -0.00025 -0.00010 -0.00035 2.61487 R14 2.08309 0.00000 -0.00004 0.00002 -0.00002 2.08306 R15 2.81404 -0.00016 -0.00007 -0.00027 -0.00034 2.81370 R16 4.15740 0.00850 0.00000 0.00000 0.00000 4.15740 R17 2.12472 0.00083 0.00025 -0.00048 -0.00024 2.12448 R18 2.12842 0.00006 0.00012 0.00006 0.00018 2.12860 R19 4.54175 0.00058 -0.00091 0.00077 -0.00013 4.54162 R20 2.64385 -0.00043 -0.00042 -0.00009 -0.00051 2.64335 R21 2.06371 -0.00001 -0.00001 0.00002 0.00002 2.06372 R22 2.81393 -0.00042 0.00024 0.00013 0.00038 2.81431 R23 2.06391 -0.00082 -0.00029 0.00008 -0.00020 2.06370 R24 2.81467 -0.00025 -0.00005 0.00002 -0.00003 2.81464 R25 2.66492 -0.00015 -0.00031 -0.00003 -0.00034 2.66458 R26 2.30583 -0.00011 -0.00004 -0.00002 -0.00006 2.30577 R27 2.66408 -0.00038 0.00006 0.00005 0.00010 2.66419 R28 2.30585 -0.00003 0.00001 -0.00006 -0.00005 2.30581 A1 2.11270 0.00001 0.00002 0.00013 0.00015 2.11286 A2 2.09182 -0.00003 -0.00016 -0.00005 -0.00021 2.09160 A3 2.06452 0.00003 0.00008 -0.00004 0.00004 2.06456 A4 2.10816 0.00004 0.00013 -0.00017 -0.00004 2.10812 A5 2.09959 -0.00017 0.00023 0.00013 0.00036 2.09995 A6 2.01987 0.00013 -0.00037 0.00019 -0.00018 2.01969 A7 1.92579 0.00011 -0.00023 0.00033 0.00010 1.92589 A8 1.86956 -0.00006 -0.00009 0.00009 0.00000 1.86956 A9 1.98457 0.00006 0.00008 0.00000 0.00007 1.98464 A10 1.85347 -0.00005 -0.00011 0.00002 -0.00009 1.85338 A11 1.92053 -0.00006 0.00015 -0.00009 0.00006 1.92059 A12 1.90450 -0.00002 0.00019 -0.00035 -0.00016 1.90435 A13 2.09182 -0.00011 -0.00006 -0.00015 -0.00021 2.09160 A14 2.06480 0.00014 0.00002 -0.00008 -0.00005 2.06474 A15 2.11233 -0.00002 0.00008 0.00025 0.00033 2.11266 A16 2.10768 -0.00008 0.00022 0.00001 0.00023 2.10791 A17 2.10000 0.00019 0.00005 -0.00002 0.00002 2.10003 A18 2.01999 -0.00010 -0.00017 -0.00001 -0.00018 2.01980 A19 1.98454 -0.00015 0.00007 -0.00008 -0.00001 1.98453 A20 1.91977 0.00049 0.00019 0.00036 0.00054 1.92031 A21 1.90500 0.00006 0.00032 -0.00058 -0.00027 1.90473 A22 1.92620 0.00009 0.00003 0.00000 0.00004 1.92624 A23 1.87015 -0.00027 -0.00025 -0.00015 -0.00040 1.86974 A24 1.85277 -0.00025 -0.00039 0.00047 0.00007 1.85285 A25 1.87370 0.00194 -0.00098 -0.00070 -0.00169 1.87201 A26 2.21467 0.00015 0.00052 0.00004 0.00056 2.21523 A27 1.87105 -0.00017 -0.00011 -0.00014 -0.00025 1.87080 A28 2.10752 0.00024 -0.00071 0.00016 -0.00054 2.10698 A29 2.21529 0.00017 0.00089 -0.00043 0.00046 2.21575 A30 1.87024 0.00026 0.00015 0.00011 0.00026 1.87050 A31 2.10617 -0.00014 -0.00014 0.00029 0.00015 2.10633 A32 1.62194 -0.00077 0.00029 0.00030 0.00059 1.62252 A33 1.52879 0.00011 0.00387 0.00117 0.00504 1.53383 A34 1.56063 0.00059 -0.00325 -0.00087 -0.00413 1.55650 A35 1.90057 0.00008 0.00006 0.00012 0.00019 1.90076 A36 2.35468 0.00022 -0.00033 0.00008 -0.00025 2.35443 A37 2.02790 -0.00030 0.00026 -0.00021 0.00006 2.02796 A38 1.90098 -0.00019 -0.00007 -0.00001 -0.00007 1.90090 A39 2.35365 0.00018 -0.00004 0.00026 0.00022 2.35386 A40 2.02852 0.00002 0.00011 -0.00025 -0.00015 2.02838 A41 1.88186 0.00003 -0.00003 -0.00009 -0.00012 1.88174 D1 -0.01955 0.00004 0.00069 -0.00058 0.00010 -0.01945 D2 2.75518 0.00006 0.00058 -0.00007 0.00051 2.75569 D3 2.94184 0.00009 0.00032 -0.00040 -0.00007 2.94176 D4 -0.56662 0.00011 0.00022 0.00011 0.00033 -0.56629 D5 -0.00102 0.00003 0.00070 0.00011 0.00081 -0.00021 D6 2.96193 0.00010 0.00097 0.00025 0.00122 2.96315 D7 -2.96463 -0.00003 0.00104 -0.00009 0.00095 -2.96368 D8 -0.00168 0.00004 0.00131 0.00005 0.00136 -0.00032 D9 2.71289 0.00007 -0.00211 -0.00047 -0.00258 2.71031 D10 -1.56006 0.00004 -0.00241 -0.00024 -0.00264 -1.56270 D11 0.54541 0.00002 -0.00218 -0.00061 -0.00280 0.54262 D12 -0.77780 0.00008 -0.00212 -0.00006 -0.00217 -0.77998 D13 1.23244 0.00005 -0.00241 0.00018 -0.00223 1.23020 D14 -2.94528 0.00002 -0.00219 -0.00020 -0.00239 -2.94767 D15 -0.00398 -0.00020 0.00247 0.00092 0.00339 -0.00060 D16 2.16625 0.00019 0.00271 0.00114 0.00385 2.17010 D17 -2.09078 0.00020 0.00252 0.00157 0.00409 -2.08668 D18 -2.17429 -0.00035 0.00259 0.00056 0.00315 -2.17115 D19 -0.00406 0.00004 0.00283 0.00078 0.00361 -0.00045 D20 2.02210 0.00005 0.00264 0.00121 0.00385 2.02595 D21 2.08174 -0.00024 0.00253 0.00079 0.00332 2.08506 D22 -2.03121 0.00014 0.00277 0.00101 0.00378 -2.02743 D23 -0.00505 0.00016 0.00259 0.00144 0.00402 -0.00103 D24 -2.94131 -0.00004 -0.00056 0.00025 -0.00030 -2.94162 D25 0.56698 -0.00004 -0.00083 0.00033 -0.00049 0.56649 D26 0.01944 0.00002 -0.00030 0.00035 0.00005 0.01950 D27 -2.75545 0.00002 -0.00057 0.00043 -0.00014 -2.75558 D28 -0.53975 0.00024 -0.00119 -0.00084 -0.00203 -0.54178 D29 -2.70651 -0.00037 -0.00152 -0.00126 -0.00277 -2.70928 D30 1.56673 0.00003 -0.00093 -0.00172 -0.00266 1.56408 D31 2.95092 0.00024 -0.00153 -0.00077 -0.00230 2.94862 D32 0.78416 -0.00037 -0.00185 -0.00118 -0.00304 0.78112 D33 -1.22579 0.00003 -0.00127 -0.00165 -0.00292 -1.22870 D34 -1.45926 0.00073 0.00300 0.00095 0.00395 -1.45531 D35 0.74432 0.00095 0.00325 0.00111 0.00436 0.74868 D36 2.76518 0.00054 0.00275 0.00119 0.00394 2.76912 D37 -0.06124 0.00072 -0.00369 -0.00128 -0.00497 -0.06621 D38 1.83781 0.00082 -0.00348 -0.00112 -0.00459 1.83322 D39 -2.41654 0.00049 -0.00317 -0.00132 -0.00449 -2.42103 D40 -0.00567 0.00051 0.00399 0.00046 0.00445 -0.00122 D41 -2.69607 -0.00012 0.00199 0.00040 0.00240 -2.69367 D42 2.68874 0.00106 0.00308 0.00063 0.00372 2.69245 D43 -0.00166 0.00043 0.00109 0.00057 0.00166 0.00000 D44 1.55277 -0.00046 0.00302 0.00076 0.00378 1.55654 D45 0.00890 -0.00032 -0.00117 -0.00059 -0.00176 0.00714 D46 -3.12295 -0.00038 -0.00133 -0.00017 -0.00150 -3.12445 D47 -2.00301 0.00003 0.00255 0.00089 0.00343 -1.99957 D48 2.73631 0.00017 -0.00164 -0.00046 -0.00210 2.73420 D49 -0.39554 0.00011 -0.00180 -0.00004 -0.00184 -0.39738 D50 -0.00609 -0.00040 -0.00067 -0.00038 -0.00105 -0.00714 D51 3.12541 0.00021 -0.00126 -0.00031 -0.00157 3.12384 D52 -2.73040 -0.00107 -0.00283 -0.00021 -0.00304 -2.73344 D53 0.40110 -0.00046 -0.00342 -0.00014 -0.00356 0.39754 D54 -1.62316 0.00085 -0.00088 -0.00037 -0.00124 -1.62441 D55 -0.01266 0.00006 0.00074 0.00035 0.00109 -0.01158 D56 3.12124 0.00012 0.00086 0.00002 0.00088 3.12212 D57 0.01164 0.00020 -0.00007 0.00001 -0.00006 0.01158 D58 -3.12198 -0.00028 0.00040 -0.00005 0.00035 -3.12163 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.008837 0.001800 NO RMS Displacement 0.002699 0.001200 NO Predicted change in Energy=-1.255598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001156 -0.121849 -0.119506 2 1 0 0.038056 -0.216229 0.975349 3 6 0 1.153309 0.047822 -0.863184 4 1 0 2.137546 0.110328 -0.370792 5 6 0 1.175421 -0.308622 -2.308732 6 1 0 1.971828 0.277161 -2.843546 7 1 0 1.480893 -1.390600 -2.378794 8 6 0 -1.240518 0.049034 -0.763603 9 1 0 -2.165155 0.087349 -0.169641 10 6 0 -1.241497 0.378369 -2.107570 11 1 0 -2.168142 0.704390 -2.607698 12 6 0 -0.164654 -0.123212 -3.005229 13 1 0 -0.046514 0.556974 -3.892515 14 1 0 -0.508610 -1.114873 -3.413998 15 6 0 -0.436721 2.381310 -1.682643 16 6 0 0.795740 2.211079 -1.043347 17 1 0 -1.394230 2.611883 -1.210792 18 6 0 -0.152210 2.815748 -3.078435 19 1 0 0.995061 2.282893 0.027970 20 6 0 1.855615 2.538521 -2.037268 21 8 0 1.244352 2.890366 -3.257995 22 8 0 -0.836053 3.113253 -4.044168 23 8 0 3.075094 2.573554 -2.015256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099615 0.000000 3 C 1.383704 2.166499 0.000000 4 H 2.165894 2.515272 1.102306 0.000000 5 C 2.492374 3.476682 1.489009 2.203818 0.000000 6 H 3.387074 4.308928 2.155087 2.483909 1.124025 7 H 2.985060 3.835518 2.115051 2.591534 1.126454 8 C 1.407154 2.174643 2.395898 3.401379 2.890000 9 H 2.174666 2.501460 3.390394 4.307462 3.986471 10 C 2.396052 3.390457 2.718981 3.808698 2.520698 11 H 3.401412 4.307328 3.808734 4.888314 3.506421 12 C 2.890352 3.986821 2.520840 3.506412 1.521606 13 H 3.833856 4.929614 3.297826 4.167990 2.179622 14 H 3.478115 4.513620 3.258908 4.214779 2.169703 15 C 2.983106 3.746671 2.940217 3.674937 3.197925 16 C 2.632694 3.246697 2.199999 2.581846 2.845040 17 H 3.256509 3.850827 3.631143 4.408721 4.042020 18 C 4.172236 5.065792 3.777980 4.460226 3.480910 19 H 2.607102 2.838837 2.411378 2.486829 3.494088 20 C 3.768684 4.468560 2.841706 2.958504 2.939827 21 O 4.524914 5.387697 3.717992 4.106379 3.337570 22 O 5.154213 6.086466 4.844903 5.599423 4.332089 23 O 4.508034 5.094134 3.376366 3.106563 3.464364 6 7 8 9 10 6 H 0.000000 7 H 1.799566 0.000000 8 C 3.833715 3.476703 0.000000 9 H 4.929546 4.512024 1.099642 0.000000 10 C 3.298084 3.257948 1.383730 2.166427 0.000000 11 H 4.168633 4.213887 2.165794 2.514930 1.102310 12 C 2.179677 2.169451 2.492396 3.476622 1.488948 13 H 2.291797 2.901271 3.387290 4.309174 2.155437 14 H 2.900990 2.259601 2.985792 3.836056 2.115100 15 C 3.402388 4.288260 2.632534 3.246370 2.200000 16 C 2.892047 3.901916 2.983126 3.747064 2.939682 17 H 4.409893 5.064626 2.606108 2.837533 2.411664 18 C 3.318303 4.566168 3.767966 4.467347 2.840764 19 H 3.636294 4.418495 3.257995 3.853107 3.631795 20 C 2.403609 3.961698 4.172027 5.065853 3.776679 21 O 2.744053 4.376713 4.524349 5.386982 3.716591 22 O 4.167626 5.331642 4.507231 5.092599 3.375557 23 O 2.678932 4.288141 5.154060 6.086683 4.843584 11 12 13 14 15 11 H 0.000000 12 C 2.203843 0.000000 13 H 2.484712 1.124227 0.000000 14 H 2.591116 1.126405 1.799329 0.000000 15 C 2.581784 2.845327 2.892057 3.902057 0.000000 16 C 3.674494 3.196913 3.400472 4.287571 1.398798 17 H 2.487733 3.494654 3.637392 4.418953 1.092076 18 C 2.956926 2.939898 2.403322 3.960985 1.489268 19 H 4.409566 4.041606 4.408386 5.064877 2.232909 20 C 4.458705 3.478974 3.314598 4.564234 2.324925 21 O 4.104448 3.336291 2.741106 4.374831 2.359423 22 O 3.104920 3.464806 2.679726 4.287351 2.504398 23 O 5.597882 4.329960 4.163547 5.329531 3.532765 16 17 18 19 20 16 C 0.000000 17 H 2.232632 0.000000 18 C 2.325042 2.252169 0.000000 19 H 1.092064 2.711361 3.354090 0.000000 20 C 1.489441 3.354092 2.278650 2.251911 0.000000 21 O 2.359524 3.351225 1.410034 3.350930 1.409827 22 O 3.532930 2.931033 1.220160 4.541451 3.406323 23 O 2.504286 4.541308 3.406538 2.930151 1.220180 21 22 23 21 O 0.000000 22 O 2.235135 0.000000 23 O 2.235260 4.439012 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296057 0.701932 -0.666199 2 1 0 -2.886542 1.248032 -1.416035 3 6 0 -1.385130 1.359070 0.141895 4 1 0 -1.218633 2.443786 0.038215 5 6 0 -0.962641 0.761505 1.438648 6 1 0 0.050228 1.148030 1.735511 7 1 0 -1.681828 1.129933 2.223459 8 6 0 -2.294963 -0.705221 -0.665095 9 1 0 -2.884766 -1.253427 -1.413971 10 6 0 -1.382829 -1.359909 0.143672 11 1 0 -1.214885 -2.444525 0.041245 12 6 0 -0.960917 -0.760100 1.439506 13 1 0 0.053244 -1.143765 1.736433 14 1 0 -1.678334 -1.129665 2.225333 15 6 0 0.299584 -0.699502 -1.110661 16 6 0 0.298844 0.699296 -1.110674 17 1 0 -0.089656 -1.355771 -1.891963 18 6 0 1.423500 -1.139014 -0.237986 19 1 0 -0.089982 1.355589 -1.892146 20 6 0 1.422530 1.139636 -0.237825 21 8 0 2.073112 0.000679 0.279024 22 8 0 1.881297 -2.218869 0.098354 23 8 0 1.879294 2.220143 0.097900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167197 0.8826102 0.6768227 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6430431347 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509874744107E-01 A.U. after 12 cycles Convg = 0.7667D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120998 0.000011939 0.000006276 2 1 -0.000021218 -0.000010014 -0.000004286 3 6 0.001433603 -0.009293072 0.000749140 4 1 0.000009455 0.000023027 0.000020346 5 6 0.000102257 0.000027292 0.000054045 6 1 -0.000018607 -0.000038056 -0.000012824 7 1 -0.000010181 -0.000016035 -0.000007271 8 6 -0.000117306 0.000047990 -0.000087551 9 1 0.000028157 -0.000013049 0.000013487 10 6 -0.003424801 -0.008651606 -0.001719915 11 1 -0.000012274 0.000029631 -0.000007221 12 6 -0.000028978 0.000175588 -0.000168410 13 1 -0.000026134 -0.000078971 0.000106004 14 1 0.000014073 -0.000058565 0.000034020 15 6 0.003498470 0.008531470 0.001903634 16 6 -0.001529834 0.009325857 -0.000883066 17 1 -0.000007186 -0.000015398 -0.000023597 18 6 0.000021069 0.000019813 -0.000052051 19 1 -0.000031179 -0.000044243 0.000007408 20 6 0.000056439 0.000007569 0.000120845 21 8 -0.000040413 -0.000013057 -0.000020902 22 8 -0.000003570 0.000019737 0.000011916 23 8 -0.000012841 0.000012151 -0.000040026 ------------------------------------------------------------------- Cartesian Forces: Max 0.009325857 RMS 0.002275987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008556820 RMS 0.001099623 Search for a local minimum. Step number 23 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.71D-06 DEPred=-1.26D-06 R= 1.36D+00 SS= 1.41D+00 RLast= 2.23D-02 DXNew= 2.5264D+00 6.6997D-02 Trust test= 1.36D+00 RLast= 2.23D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 ITU= 0 1 0 Eigenvalues --- 0.00198 0.00658 0.01019 0.01287 0.01607 Eigenvalues --- 0.01751 0.01900 0.02084 0.02185 0.02395 Eigenvalues --- 0.02480 0.02671 0.03352 0.03675 0.03919 Eigenvalues --- 0.04096 0.05195 0.05582 0.06307 0.07184 Eigenvalues --- 0.08376 0.10036 0.10858 0.13056 0.13855 Eigenvalues --- 0.14721 0.14827 0.15088 0.15712 0.16031 Eigenvalues --- 0.16699 0.17312 0.20264 0.21273 0.21685 Eigenvalues --- 0.24482 0.25811 0.28022 0.30074 0.30581 Eigenvalues --- 0.31006 0.31202 0.32494 0.33293 0.33659 Eigenvalues --- 0.33711 0.33760 0.34157 0.34581 0.36518 Eigenvalues --- 0.38239 0.39667 0.41277 0.45518 0.47222 Eigenvalues --- 0.51278 0.55633 0.65403 0.68384 0.98916 Eigenvalues --- 1.095051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.00485589D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34401 -0.30226 -0.35886 0.40500 -0.08788 Iteration 1 RMS(Cart)= 0.00069975 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000184 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07797 0.00000 0.00001 -0.00002 -0.00001 2.07796 R2 2.61482 -0.00008 -0.00020 0.00004 -0.00016 2.61467 R3 2.65914 0.00011 0.00019 0.00004 0.00023 2.65936 R4 2.08306 0.00002 0.00001 0.00005 0.00006 2.08312 R5 2.81382 0.00070 -0.00001 -0.00003 -0.00004 2.81378 R6 4.15740 0.00773 0.00000 0.00000 0.00000 4.15740 R7 4.55684 0.00188 -0.00172 0.00046 -0.00126 4.55558 R8 2.12410 -0.00009 -0.00004 -0.00004 -0.00008 2.12402 R9 2.12869 0.00001 0.00000 0.00003 0.00003 2.12872 R10 2.87542 0.00049 0.00005 0.00016 0.00021 2.87563 R11 4.54216 -0.00023 -0.00027 0.00025 -0.00002 4.54214 R12 2.07802 -0.00002 -0.00002 -0.00003 -0.00004 2.07798 R13 2.61487 0.00002 -0.00020 0.00000 -0.00020 2.61467 R14 2.08306 0.00002 0.00002 0.00004 0.00006 2.08312 R15 2.81370 -0.00004 -0.00012 0.00016 0.00004 2.81374 R16 4.15740 0.00856 0.00000 0.00000 0.00000 4.15740 R17 2.12448 0.00093 -0.00017 -0.00014 -0.00030 2.12418 R18 2.12860 0.00003 0.00011 0.00004 0.00015 2.12875 R19 4.54162 0.00066 -0.00038 0.00050 0.00012 4.54174 R20 2.64335 -0.00029 -0.00025 0.00004 -0.00021 2.64313 R21 2.06372 -0.00001 0.00000 -0.00001 -0.00002 2.06371 R22 2.81431 -0.00048 0.00024 -0.00014 0.00010 2.81441 R23 2.06370 -0.00077 -0.00009 0.00007 -0.00003 2.06368 R24 2.81464 -0.00024 -0.00006 -0.00006 -0.00011 2.81452 R25 2.66458 -0.00004 -0.00015 0.00003 -0.00012 2.66445 R26 2.30577 0.00000 -0.00002 0.00001 -0.00001 2.30576 R27 2.66419 -0.00034 0.00010 0.00009 0.00019 2.66437 R28 2.30581 -0.00001 -0.00004 0.00003 -0.00001 2.30579 A1 2.11286 -0.00001 0.00014 0.00003 0.00017 2.11303 A2 2.09160 -0.00003 -0.00014 -0.00009 -0.00023 2.09137 A3 2.06456 0.00005 0.00001 0.00003 0.00004 2.06460 A4 2.10812 0.00004 -0.00005 -0.00004 -0.00009 2.10803 A5 2.09995 -0.00017 0.00010 0.00005 0.00015 2.10010 A6 2.01969 0.00013 -0.00002 0.00007 0.00005 2.01974 A7 1.92589 0.00010 0.00014 0.00014 0.00028 1.92618 A8 1.86956 -0.00005 0.00000 0.00000 0.00000 1.86957 A9 1.98464 0.00007 -0.00007 -0.00004 -0.00010 1.98454 A10 1.85338 -0.00005 -0.00001 -0.00002 -0.00002 1.85336 A11 1.92059 -0.00006 0.00000 0.00001 0.00001 1.92060 A12 1.90435 -0.00002 -0.00007 -0.00010 -0.00017 1.90417 A13 2.09160 -0.00010 -0.00016 -0.00005 -0.00021 2.09139 A14 2.06474 0.00014 -0.00006 -0.00004 -0.00009 2.06465 A15 2.11266 -0.00003 0.00022 0.00010 0.00032 2.11298 A16 2.10791 -0.00008 0.00009 -0.00001 0.00007 2.10798 A17 2.10003 0.00016 0.00013 -0.00001 0.00012 2.10015 A18 2.01980 -0.00007 -0.00011 0.00010 -0.00001 2.01979 A19 1.98453 -0.00017 0.00002 -0.00002 0.00000 1.98453 A20 1.92031 0.00045 0.00015 0.00004 0.00019 1.92049 A21 1.90473 0.00006 -0.00026 -0.00022 -0.00048 1.90425 A22 1.92624 0.00012 0.00010 0.00009 0.00019 1.92643 A23 1.86974 -0.00025 -0.00021 0.00001 -0.00020 1.86954 A24 1.85285 -0.00024 0.00020 0.00011 0.00031 1.85315 A25 1.87201 0.00198 -0.00009 -0.00020 -0.00029 1.87172 A26 2.21523 0.00011 0.00029 0.00003 0.00032 2.21554 A27 1.87080 -0.00013 -0.00008 0.00005 -0.00003 1.87077 A28 2.10698 0.00025 -0.00027 0.00005 -0.00023 2.10675 A29 2.21575 0.00018 0.00024 -0.00023 0.00001 2.21576 A30 1.87050 0.00023 0.00011 0.00007 0.00018 1.87068 A31 2.10633 -0.00013 0.00019 0.00012 0.00031 2.10663 A32 1.62252 -0.00078 -0.00010 -0.00008 -0.00017 1.62235 A33 1.53383 0.00005 0.00037 0.00052 0.00089 1.53472 A34 1.55650 0.00063 0.00001 -0.00034 -0.00034 1.55617 A35 1.90076 0.00005 0.00003 -0.00008 -0.00005 1.90070 A36 2.35443 0.00020 -0.00010 0.00002 -0.00008 2.35435 A37 2.02796 -0.00026 0.00007 0.00006 0.00013 2.02809 A38 1.90090 -0.00020 -0.00003 -0.00015 -0.00018 1.90073 A39 2.35386 0.00015 0.00019 0.00013 0.00032 2.35418 A40 2.02838 0.00005 -0.00016 0.00002 -0.00014 2.02824 A41 1.88174 0.00005 -0.00004 0.00012 0.00008 1.88182 D1 -0.01945 0.00004 -0.00010 -0.00022 -0.00032 -0.01977 D2 2.75569 0.00005 -0.00002 0.00006 0.00004 2.75573 D3 2.94176 0.00009 -0.00006 -0.00037 -0.00043 2.94133 D4 -0.56629 0.00010 0.00003 -0.00009 -0.00007 -0.56636 D5 -0.00021 0.00003 0.00021 -0.00007 0.00014 -0.00007 D6 2.96315 0.00008 0.00026 0.00004 0.00030 2.96345 D7 -2.96368 -0.00002 0.00014 0.00007 0.00021 -2.96347 D8 -0.00032 0.00002 0.00018 0.00018 0.00037 0.00005 D9 2.71031 0.00008 -0.00011 -0.00011 -0.00022 2.71008 D10 -1.56270 0.00004 -0.00004 -0.00006 -0.00010 -1.56280 D11 0.54262 0.00003 -0.00017 -0.00021 -0.00038 0.54224 D12 -0.77998 0.00008 -0.00004 0.00013 0.00009 -0.77988 D13 1.23020 0.00004 0.00003 0.00019 0.00021 1.23042 D14 -2.94767 0.00003 -0.00010 0.00004 -0.00006 -2.94773 D15 -0.00060 -0.00021 0.00010 0.00033 0.00043 -0.00016 D16 2.17010 0.00017 0.00037 0.00046 0.00083 2.17093 D17 -2.08668 0.00017 0.00054 0.00049 0.00103 -2.08566 D18 -2.17115 -0.00035 -0.00004 0.00017 0.00013 -2.17102 D19 -0.00045 0.00003 0.00023 0.00030 0.00052 0.00008 D20 2.02595 0.00003 0.00040 0.00032 0.00072 2.02667 D21 2.08506 -0.00024 0.00001 0.00024 0.00025 2.08531 D22 -2.02743 0.00014 0.00028 0.00037 0.00065 -2.02678 D23 -0.00103 0.00014 0.00045 0.00040 0.00084 -0.00018 D24 -2.94162 -0.00002 0.00008 0.00022 0.00030 -2.94132 D25 0.56649 -0.00003 -0.00024 -0.00004 -0.00028 0.56620 D26 0.01950 0.00002 0.00009 0.00032 0.00041 0.01990 D27 -2.75558 0.00001 -0.00024 0.00006 -0.00018 -2.75576 D28 -0.54178 0.00024 0.00008 -0.00025 -0.00017 -0.54195 D29 -2.70928 -0.00032 -0.00021 -0.00035 -0.00056 -2.70984 D30 1.56408 0.00004 -0.00038 -0.00053 -0.00091 1.56317 D31 2.94862 0.00023 -0.00027 -0.00047 -0.00074 2.94788 D32 0.78112 -0.00033 -0.00056 -0.00057 -0.00113 0.77999 D33 -1.22870 0.00003 -0.00073 -0.00076 -0.00148 -1.23019 D34 -1.45531 0.00069 0.00044 0.00044 0.00088 -1.45443 D35 0.74868 0.00089 0.00065 0.00050 0.00115 0.74983 D36 2.76912 0.00052 0.00055 0.00062 0.00118 2.77030 D37 -0.06621 0.00065 -0.00059 -0.00071 -0.00130 -0.06751 D38 1.83322 0.00073 -0.00053 -0.00076 -0.00131 1.83191 D39 -2.42103 0.00044 -0.00050 -0.00070 -0.00119 -2.42223 D40 -0.00122 0.00047 0.00152 -0.00023 0.00129 0.00007 D41 -2.69367 -0.00016 0.00020 -0.00016 0.00004 -2.69362 D42 2.69245 0.00107 0.00128 0.00007 0.00135 2.69380 D43 0.00000 0.00044 -0.00004 0.00014 0.00010 0.00010 D44 1.55654 -0.00054 0.00059 0.00049 0.00109 1.55763 D45 0.00714 -0.00032 0.00023 -0.00002 0.00021 0.00734 D46 -3.12445 -0.00041 0.00050 -0.00007 0.00043 -3.12402 D47 -1.99957 -0.00002 0.00054 0.00076 0.00130 -1.99827 D48 2.73420 0.00019 0.00018 0.00025 0.00043 2.73463 D49 -0.39738 0.00011 0.00044 0.00020 0.00065 -0.39674 D50 -0.00714 -0.00041 -0.00017 -0.00022 -0.00038 -0.00752 D51 3.12384 0.00022 -0.00023 -0.00012 -0.00035 3.12349 D52 -2.73344 -0.00108 -0.00140 -0.00004 -0.00144 -2.73488 D53 0.39754 -0.00045 -0.00146 0.00005 -0.00141 0.39613 D54 -1.62441 0.00087 -0.00036 -0.00021 -0.00057 -1.62498 D55 -0.01158 0.00006 -0.00033 -0.00011 -0.00045 -0.01202 D56 3.12212 0.00013 -0.00055 -0.00008 -0.00062 3.12150 D57 0.01158 0.00021 0.00031 0.00020 0.00051 0.01209 D58 -3.12163 -0.00029 0.00036 0.00012 0.00048 -3.12115 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002262 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-2.428085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000886 -0.121962 -0.119588 2 1 0 0.038422 -0.216529 0.975241 3 6 0 1.153307 0.047936 -0.863485 4 1 0 2.137616 0.110758 -0.371207 5 6 0 1.175292 -0.308155 -2.309098 6 1 0 1.971307 0.277854 -2.844162 7 1 0 1.480993 -1.390067 -2.379465 8 6 0 -1.240561 0.049031 -0.763318 9 1 0 -2.164858 0.087316 -0.168867 10 6 0 -1.241848 0.378246 -2.107205 11 1 0 -2.168507 0.704646 -2.607129 12 6 0 -0.165175 -0.123171 -3.005193 13 1 0 -0.047668 0.556490 -3.892762 14 1 0 -0.508887 -1.115398 -3.413007 15 6 0 -0.436542 2.381146 -1.683088 16 6 0 0.795571 2.211195 -1.043295 17 1 0 -1.394445 2.611569 -1.211985 18 6 0 -0.151441 2.815481 -3.078847 19 1 0 0.994209 2.282012 0.028201 20 6 0 1.855964 2.538764 -2.036534 21 8 0 1.245143 2.889993 -3.257773 22 8 0 -0.834960 3.113111 -4.044765 23 8 0 3.075410 2.574382 -2.014059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099609 0.000000 3 C 1.383622 2.166524 0.000000 4 H 2.165793 2.515284 1.102338 0.000000 5 C 2.492391 3.476745 1.488986 2.203855 0.000000 6 H 3.387137 4.309095 2.155241 2.484167 1.123983 7 H 2.985146 3.835656 2.115047 2.591666 1.126472 8 C 1.407275 2.174606 2.395963 3.401418 2.890219 9 H 2.174627 2.501150 3.390320 4.307293 3.986677 10 C 2.396000 3.390328 2.718954 3.808676 2.520808 11 H 3.401429 4.307259 3.808676 4.888225 3.506506 12 C 2.890278 3.986731 2.520830 3.506487 1.521716 13 H 3.833970 4.929750 3.298104 4.168393 2.179733 14 H 3.477296 4.512675 3.258266 4.214260 2.169496 15 C 2.983266 3.747029 2.939938 3.674504 3.197223 16 C 2.632717 3.246784 2.200000 2.581593 2.844920 17 H 3.256921 3.851650 3.631076 4.408676 4.041286 18 C 4.172343 5.066040 3.777499 4.459442 3.479919 19 H 2.605983 2.837803 2.410708 2.486212 3.493526 20 C 3.768559 4.468320 2.841478 2.957677 2.939822 21 O 4.524673 5.387491 3.717302 4.105231 3.336617 22 O 5.154454 6.086852 4.844487 5.598693 4.331134 23 O 4.508091 5.093956 3.376571 3.106101 3.465042 6 7 8 9 10 6 H 0.000000 7 H 1.799530 0.000000 8 C 3.833845 3.477038 0.000000 9 H 4.929642 4.512387 1.099619 0.000000 10 C 3.298113 3.258055 1.383624 2.166504 0.000000 11 H 4.168500 4.214084 2.165768 2.515200 1.102342 12 C 2.179749 2.169431 2.492411 3.476749 1.488968 13 H 2.292043 2.901027 3.387319 4.309294 2.155470 14 H 2.901051 2.259043 2.985313 3.835780 2.115023 15 C 3.401421 4.287648 2.632714 3.246783 2.200000 16 C 2.891935 3.901826 2.983148 3.746949 2.939844 17 H 4.408913 5.064015 2.606066 2.837866 2.410899 18 C 3.316728 4.565151 3.768434 4.468189 2.841336 19 H 3.636185 4.417916 3.256824 3.851653 3.631010 20 C 2.403598 3.961555 4.172327 5.066043 3.777469 21 O 2.742564 4.375610 4.524609 5.387434 3.717230 22 O 4.165965 5.330617 4.507882 5.093786 3.376268 23 O 2.679955 4.288653 5.154547 6.086924 4.844626 11 12 13 14 15 11 H 0.000000 12 C 2.203878 0.000000 13 H 2.484504 1.124067 0.000000 14 H 2.591590 1.126483 1.799471 0.000000 15 C 2.581512 2.844856 2.891929 3.901752 0.000000 16 C 3.674374 3.197083 3.401259 4.287583 1.398685 17 H 2.486353 3.493637 3.636444 4.418030 1.092068 18 C 2.957481 2.939606 2.403387 3.961216 1.489319 19 H 4.408607 4.041108 4.408729 5.063951 2.232797 20 C 4.459365 3.479828 3.316446 4.565096 2.324941 21 O 4.105129 3.336457 2.742227 4.375371 2.359369 22 O 3.105777 3.464512 2.679412 4.287859 2.504402 23 O 5.598777 4.331342 4.165937 5.330920 3.532801 16 17 18 19 20 16 C 0.000000 17 H 2.232695 0.000000 18 C 2.324965 2.252068 0.000000 19 H 1.092051 2.711519 3.354228 0.000000 20 C 1.489382 3.354153 2.278741 2.252037 0.000000 21 O 2.359405 3.351148 1.409969 3.351154 1.409926 22 O 3.532833 2.930736 1.220156 4.541546 3.406456 23 O 2.504387 4.541400 3.406533 2.930478 1.220173 21 22 23 21 O 0.000000 22 O 2.235165 0.000000 23 O 2.235244 4.439030 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.295683 -0.703760 -0.665461 2 1 0 2.885971 -1.250749 -1.414796 3 6 0 1.384122 -1.359506 0.142910 4 1 0 1.216631 -2.444152 0.039765 5 6 0 0.961669 -0.760752 1.439099 6 1 0 -0.051611 -1.145996 1.736067 7 1 0 1.680308 -1.129225 2.224416 8 6 0 2.295656 0.703515 -0.665602 9 1 0 2.885972 1.250401 -1.415006 10 6 0 1.384131 1.359448 0.142661 11 1 0 1.216660 2.444074 0.039222 12 6 0 0.961557 0.760964 1.438915 13 1 0 -0.051872 1.146047 1.735899 14 1 0 1.679987 1.129818 2.224262 15 6 0 -0.299176 0.699255 -1.110585 16 6 0 -0.299154 -0.699430 -1.110438 17 1 0 0.090407 1.355508 -1.891718 18 6 0 -1.422979 1.139411 -0.238002 19 1 0 0.090436 -1.356011 -1.891268 20 6 0 -1.423112 -1.139330 -0.237819 21 8 0 -2.072935 0.000093 0.279225 22 8 0 -1.880436 2.219556 0.097858 23 8 0 -1.880789 -2.219475 0.097803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167743 0.8825659 0.6767733 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6426271066 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509878088681E-01 A.U. after 19 cycles Convg = 0.3443D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034878 0.000012852 -0.000003179 2 1 -0.000005049 -0.000005197 -0.000000605 3 6 0.001508976 -0.009351693 0.000757982 4 1 0.000002340 0.000006251 0.000006891 5 6 0.000022414 0.000014405 0.000028065 6 1 -0.000008395 -0.000018588 -0.000005039 7 1 -0.000004429 -0.000006678 -0.000001983 8 6 -0.000028324 0.000004117 -0.000033115 9 1 0.000009443 -0.000005050 0.000002417 10 6 -0.003446913 -0.008644162 -0.001813713 11 1 -0.000002536 0.000003006 -0.000001266 12 6 -0.000017021 0.000027712 -0.000052802 13 1 -0.000016959 -0.000036128 0.000051010 14 1 0.000009016 -0.000008906 0.000012553 15 6 0.003468787 0.008624910 0.001866388 16 6 -0.001530841 0.009327404 -0.000807804 17 1 -0.000003674 -0.000003804 0.000003288 18 6 0.000015739 0.000010120 -0.000018802 19 1 -0.000014218 0.000005860 0.000014526 20 6 0.000026313 0.000016642 0.000029365 21 8 0.000012740 0.000009542 -0.000014872 22 8 -0.000000383 0.000014094 0.000000127 23 8 -0.000031904 0.000003290 -0.000019433 ------------------------------------------------------------------- Cartesian Forces: Max 0.009351693 RMS 0.002284537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008619817 RMS 0.001107521 Search for a local minimum. Step number 24 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -3.34D-07 DEPred=-2.43D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 6.00D-03 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= -1 0 1 0 Eigenvalues --- 0.00205 0.00659 0.01041 0.01288 0.01584 Eigenvalues --- 0.01740 0.02017 0.02078 0.02183 0.02379 Eigenvalues --- 0.02486 0.02665 0.03364 0.03688 0.03875 Eigenvalues --- 0.04104 0.05071 0.05476 0.06491 0.07058 Eigenvalues --- 0.08341 0.09856 0.10899 0.12781 0.13920 Eigenvalues --- 0.14294 0.14837 0.15094 0.15515 0.15716 Eigenvalues --- 0.16639 0.17301 0.20288 0.21334 0.21623 Eigenvalues --- 0.24166 0.24990 0.28219 0.30098 0.30613 Eigenvalues --- 0.30934 0.31076 0.32536 0.33259 0.33636 Eigenvalues --- 0.33712 0.33761 0.34227 0.34587 0.35139 Eigenvalues --- 0.37824 0.39480 0.40227 0.45376 0.46398 Eigenvalues --- 0.51277 0.54859 0.65628 0.67956 0.99198 Eigenvalues --- 1.096701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.95310956D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17377 -0.06577 -0.23208 0.15300 -0.02891 Iteration 1 RMS(Cart)= 0.00015259 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000082 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 R2 2.61467 -0.00006 -0.00004 -0.00002 -0.00006 2.61461 R3 2.65936 0.00007 0.00007 -0.00002 0.00004 2.65941 R4 2.08312 0.00001 0.00002 0.00000 0.00002 2.08314 R5 2.81378 0.00071 -0.00003 -0.00005 -0.00008 2.81370 R6 4.15740 0.00779 0.00000 0.00000 0.00000 4.15740 R7 4.55558 0.00192 -0.00036 0.00024 -0.00012 4.55546 R8 2.12402 -0.00008 -0.00003 -0.00002 -0.00004 2.12398 R9 2.12872 0.00001 0.00001 0.00002 0.00003 2.12875 R10 2.87563 0.00046 0.00005 0.00003 0.00008 2.87571 R11 4.54214 -0.00024 0.00030 0.00012 0.00042 4.54256 R12 2.07798 -0.00001 -0.00001 -0.00001 -0.00002 2.07796 R13 2.61467 0.00006 -0.00004 -0.00002 -0.00007 2.61460 R14 2.08312 0.00000 0.00001 0.00000 0.00002 2.08314 R15 2.81374 -0.00008 -0.00003 -0.00002 -0.00005 2.81369 R16 4.15740 0.00862 0.00000 0.00000 0.00000 4.15740 R17 2.12418 0.00100 -0.00015 -0.00002 -0.00017 2.12401 R18 2.12875 0.00000 0.00003 0.00000 0.00003 2.12877 R19 4.54174 0.00068 0.00005 0.00034 0.00040 4.54214 R20 2.64313 -0.00026 -0.00005 0.00002 -0.00003 2.64310 R21 2.06371 0.00000 0.00000 0.00001 0.00001 2.06372 R22 2.81441 -0.00047 0.00000 0.00008 0.00009 2.81449 R23 2.06368 -0.00078 0.00001 0.00002 0.00003 2.06371 R24 2.81452 -0.00022 -0.00001 -0.00001 -0.00002 2.81451 R25 2.66445 -0.00003 -0.00003 0.00002 -0.00001 2.66445 R26 2.30576 0.00000 -0.00001 0.00002 0.00001 2.30577 R27 2.66437 -0.00038 0.00005 -0.00001 0.00004 2.66441 R28 2.30579 -0.00003 0.00000 -0.00004 -0.00004 2.30575 A1 2.11303 -0.00002 0.00005 0.00002 0.00007 2.11310 A2 2.09137 -0.00001 -0.00005 0.00000 -0.00005 2.09132 A3 2.06460 0.00004 0.00000 0.00001 0.00001 2.06461 A4 2.10803 0.00006 -0.00002 -0.00002 -0.00005 2.10799 A5 2.10010 -0.00019 0.00001 0.00001 0.00002 2.10012 A6 2.01974 0.00013 0.00006 0.00000 0.00006 2.01980 A7 1.92618 0.00009 0.00011 -0.00001 0.00010 1.92628 A8 1.86957 -0.00006 0.00000 0.00000 0.00000 1.86956 A9 1.98454 0.00009 -0.00002 -0.00001 -0.00003 1.98451 A10 1.85336 -0.00005 0.00000 0.00001 0.00001 1.85337 A11 1.92060 -0.00006 0.00000 0.00000 0.00000 1.92060 A12 1.90417 -0.00001 -0.00009 0.00000 -0.00009 1.90409 A13 2.09139 -0.00009 -0.00006 -0.00002 -0.00008 2.09132 A14 2.06465 0.00016 -0.00001 -0.00002 -0.00003 2.06462 A15 2.11298 -0.00006 0.00008 0.00003 0.00011 2.11308 A16 2.10798 -0.00007 0.00001 -0.00001 0.00000 2.10799 A17 2.10015 0.00015 0.00003 -0.00004 -0.00001 2.10014 A18 2.01979 -0.00007 0.00000 0.00000 0.00000 2.01979 A19 1.98453 -0.00017 0.00001 -0.00002 -0.00001 1.98452 A20 1.92049 0.00045 0.00004 0.00008 0.00012 1.92061 A21 1.90425 0.00007 -0.00015 -0.00005 -0.00021 1.90404 A22 1.92643 0.00010 0.00002 -0.00004 -0.00002 1.92641 A23 1.86954 -0.00025 -0.00004 -0.00001 -0.00005 1.86950 A24 1.85315 -0.00024 0.00013 0.00003 0.00017 1.85332 A25 1.87172 0.00198 0.00002 -0.00005 -0.00003 1.87169 A26 2.21554 0.00010 0.00005 -0.00004 0.00002 2.21556 A27 1.87077 -0.00014 0.00000 -0.00003 -0.00003 1.87073 A28 2.10675 0.00027 -0.00001 0.00004 0.00002 2.10678 A29 2.21576 0.00022 -0.00010 -0.00007 -0.00017 2.21559 A30 1.87068 0.00021 0.00003 0.00000 0.00003 1.87071 A31 2.10663 -0.00014 0.00008 0.00005 0.00014 2.10677 A32 1.62235 -0.00075 -0.00003 -0.00008 -0.00010 1.62225 A33 1.53472 0.00002 -0.00024 0.00019 -0.00006 1.53466 A34 1.55617 0.00063 0.00036 -0.00008 0.00028 1.55645 A35 1.90070 0.00007 0.00000 0.00001 0.00001 1.90072 A36 2.35435 0.00020 0.00000 0.00000 0.00000 2.35435 A37 2.02809 -0.00027 0.00000 -0.00002 -0.00002 2.02807 A38 1.90073 -0.00016 -0.00004 0.00004 0.00001 1.90073 A39 2.35418 0.00010 0.00010 0.00003 0.00013 2.35431 A40 2.02824 0.00006 -0.00006 -0.00007 -0.00013 2.02811 A41 1.88182 0.00002 0.00001 -0.00003 -0.00002 1.88180 D1 -0.01977 0.00005 -0.00016 -0.00009 -0.00025 -0.02001 D2 2.75573 0.00005 -0.00001 -0.00013 -0.00014 2.75559 D3 2.94133 0.00010 -0.00016 0.00011 -0.00005 2.94128 D4 -0.56636 0.00011 -0.00001 0.00006 0.00005 -0.56631 D5 -0.00007 0.00004 -0.00006 0.00013 0.00007 0.00000 D6 2.96345 0.00007 0.00002 0.00003 0.00005 2.96350 D7 -2.96347 -0.00002 -0.00007 -0.00006 -0.00014 -2.96361 D8 0.00005 0.00002 0.00001 -0.00016 -0.00015 -0.00011 D9 2.71008 0.00008 0.00014 -0.00004 0.00010 2.71019 D10 -1.56280 0.00003 0.00019 -0.00002 0.00017 -1.56263 D11 0.54224 0.00003 0.00006 -0.00002 0.00004 0.54228 D12 -0.77988 0.00008 0.00026 -0.00008 0.00018 -0.77970 D13 1.23042 0.00003 0.00031 -0.00007 0.00024 1.23066 D14 -2.94773 0.00003 0.00019 -0.00007 0.00012 -2.94761 D15 -0.00016 -0.00021 -0.00010 0.00006 -0.00004 -0.00020 D16 2.17093 0.00016 -0.00004 0.00006 0.00002 2.17095 D17 -2.08566 0.00016 0.00005 0.00012 0.00017 -2.08549 D18 -2.17102 -0.00034 -0.00024 0.00008 -0.00016 -2.17117 D19 0.00008 0.00002 -0.00018 0.00008 -0.00010 -0.00002 D20 2.02667 0.00003 -0.00009 0.00014 0.00005 2.02673 D21 2.08531 -0.00023 -0.00018 0.00006 -0.00012 2.08519 D22 -2.02678 0.00013 -0.00012 0.00006 -0.00006 -2.02684 D23 -0.00018 0.00014 -0.00003 0.00012 0.00009 -0.00009 D24 -2.94132 -0.00002 0.00007 0.00008 0.00014 -2.94117 D25 0.56620 -0.00002 -0.00005 0.00021 0.00016 0.56636 D26 0.01990 0.00002 0.00013 -0.00002 0.00011 0.02001 D27 -2.75576 0.00002 0.00001 0.00011 0.00012 -2.75564 D28 -0.54195 0.00024 0.00010 -0.00016 -0.00006 -0.54201 D29 -2.70984 -0.00032 0.00003 -0.00022 -0.00019 -2.71003 D30 1.56317 0.00006 -0.00011 -0.00024 -0.00035 1.56281 D31 2.94788 0.00024 -0.00002 -0.00003 -0.00005 2.94783 D32 0.77999 -0.00032 -0.00009 -0.00010 -0.00018 0.77981 D33 -1.23019 0.00006 -0.00023 -0.00011 -0.00034 -1.23053 D34 -1.45443 0.00069 -0.00019 0.00018 -0.00001 -1.45444 D35 0.74983 0.00088 -0.00014 0.00019 0.00005 0.74988 D36 2.77030 0.00051 -0.00010 0.00018 0.00008 2.77038 D37 -0.06751 0.00063 0.00028 -0.00026 0.00001 -0.06750 D38 1.83191 0.00073 0.00027 -0.00024 0.00003 1.83193 D39 -2.42223 0.00043 0.00026 -0.00026 0.00000 -2.42223 D40 0.00007 0.00045 0.00001 -0.00001 0.00000 0.00007 D41 -2.69362 -0.00016 -0.00005 0.00000 -0.00005 -2.69367 D42 2.69380 0.00106 0.00010 -0.00007 0.00003 2.69383 D43 0.00010 0.00045 0.00004 -0.00006 -0.00002 0.00009 D44 1.55763 -0.00057 -0.00022 0.00021 -0.00001 1.55761 D45 0.00734 -0.00034 0.00004 0.00004 0.00008 0.00742 D46 -3.12402 -0.00041 0.00026 0.00002 0.00028 -3.12374 D47 -1.99827 -0.00005 -0.00012 0.00013 0.00001 -1.99826 D48 2.73463 0.00018 0.00014 -0.00004 0.00010 2.73473 D49 -0.39674 0.00011 0.00037 -0.00006 0.00031 -0.39643 D50 -0.00752 -0.00042 -0.00011 0.00006 -0.00005 -0.00757 D51 3.12349 0.00022 -0.00011 0.00012 0.00001 3.12350 D52 -2.73488 -0.00109 -0.00010 0.00011 0.00000 -2.73487 D53 0.39613 -0.00045 -0.00011 0.00017 0.00006 0.39619 D54 -1.62498 0.00087 0.00000 0.00002 0.00002 -1.62496 D55 -0.01202 0.00008 -0.00011 0.00000 -0.00011 -0.01213 D56 3.12150 0.00013 -0.00028 0.00001 -0.00027 3.12123 D57 0.01209 0.00020 0.00013 -0.00003 0.00010 0.01218 D58 -3.12115 -0.00030 0.00013 -0.00008 0.00005 -3.12110 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000762 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-3.696561D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3836 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.4073 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.1023 -DE/DX = 0.0 ! ! R5 R(3,5) 1.489 -DE/DX = 0.0007 ! ! R6 R(3,16) 2.2 -DE/DX = 0.0078 ! ! R7 R(3,19) 2.4107 -DE/DX = 0.0019 ! ! R8 R(5,6) 1.124 -DE/DX = -0.0001 ! ! R9 R(5,7) 1.1265 -DE/DX = 0.0 ! ! R10 R(5,12) 1.5217 -DE/DX = 0.0005 ! ! R11 R(6,20) 2.4036 -DE/DX = -0.0002 ! ! R12 R(8,9) 1.0996 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3836 -DE/DX = 0.0001 ! ! R14 R(10,11) 1.1023 -DE/DX = 0.0 ! ! R15 R(10,12) 1.489 -DE/DX = -0.0001 ! ! R16 R(10,15) 2.2 -DE/DX = 0.0086 ! ! R17 R(12,13) 1.1241 -DE/DX = 0.001 ! ! R18 R(12,14) 1.1265 -DE/DX = 0.0 ! ! R19 R(13,18) 2.4034 -DE/DX = 0.0007 ! ! R20 R(15,16) 1.3987 -DE/DX = -0.0003 ! ! R21 R(15,17) 1.0921 -DE/DX = 0.0 ! ! R22 R(15,18) 1.4893 -DE/DX = -0.0005 ! ! R23 R(16,19) 1.0921 -DE/DX = -0.0008 ! ! R24 R(16,20) 1.4894 -DE/DX = -0.0002 ! ! R25 R(18,21) 1.41 -DE/DX = 0.0 ! ! R26 R(18,22) 1.2202 -DE/DX = 0.0 ! ! R27 R(20,21) 1.4099 -DE/DX = -0.0004 ! ! R28 R(20,23) 1.2202 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.0675 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8269 -DE/DX = 0.0 ! ! A3 A(3,1,8) 118.293 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.7814 -DE/DX = 0.0001 ! ! A5 A(1,3,5) 120.327 -DE/DX = -0.0002 ! ! A6 A(4,3,5) 115.7225 -DE/DX = 0.0001 ! ! A7 A(3,5,6) 110.3618 -DE/DX = 0.0001 ! ! A8 A(3,5,7) 107.1182 -DE/DX = -0.0001 ! ! A9 A(3,5,12) 113.7056 -DE/DX = 0.0001 ! ! A10 A(6,5,7) 106.1894 -DE/DX = -0.0001 ! ! A11 A(6,5,12) 110.0424 -DE/DX = -0.0001 ! ! A12 A(7,5,12) 109.101 -DE/DX = 0.0 ! ! A13 A(1,8,9) 119.8281 -DE/DX = -0.0001 ! ! A14 A(1,8,10) 118.2958 -DE/DX = 0.0002 ! ! A15 A(9,8,10) 121.0647 -DE/DX = -0.0001 ! ! A16 A(8,10,11) 120.7785 -DE/DX = -0.0001 ! ! A17 A(8,10,12) 120.3297 -DE/DX = 0.0001 ! ! A18 A(11,10,12) 115.7255 -DE/DX = -0.0001 ! ! A19 A(5,12,10) 113.7052 -DE/DX = -0.0002 ! ! A20 A(5,12,13) 110.0362 -DE/DX = 0.0005 ! ! A21 A(5,12,14) 109.1054 -DE/DX = 0.0001 ! ! A22 A(10,12,13) 110.3761 -DE/DX = 0.0001 ! ! A23 A(10,12,14) 107.1169 -DE/DX = -0.0002 ! ! A24 A(13,12,14) 106.1779 -DE/DX = -0.0002 ! ! A25 A(12,13,18) 107.2415 -DE/DX = 0.002 ! ! A26 A(16,15,17) 126.9413 -DE/DX = 0.0001 ! ! A27 A(16,15,18) 107.187 -DE/DX = -0.0001 ! ! A28 A(17,15,18) 120.7081 -DE/DX = 0.0003 ! ! A29 A(15,16,19) 126.9536 -DE/DX = 0.0002 ! ! A30 A(15,16,20) 107.182 -DE/DX = 0.0002 ! ! A31 A(19,16,20) 120.7013 -DE/DX = -0.0001 ! ! A32 A(13,18,15) 92.9539 -DE/DX = -0.0008 ! ! A33 A(13,18,21) 87.9328 -DE/DX = 0.0 ! ! A34 A(13,18,22) 89.1618 -DE/DX = 0.0006 ! ! A35 A(15,18,21) 108.9022 -DE/DX = 0.0001 ! ! A36 A(15,18,22) 134.8946 -DE/DX = 0.0002 ! ! A37 A(21,18,22) 116.201 -DE/DX = -0.0003 ! ! A38 A(16,20,21) 108.9036 -DE/DX = -0.0002 ! ! A39 A(16,20,23) 134.8846 -DE/DX = 0.0001 ! ! A40 A(21,20,23) 116.2095 -DE/DX = 0.0001 ! ! A41 A(18,21,20) 107.8204 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -1.1326 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 157.8918 -DE/DX = 0.0001 ! ! D3 D(8,1,3,4) 168.5258 -DE/DX = 0.0001 ! ! D4 D(8,1,3,5) -32.4498 -DE/DX = 0.0001 ! ! D5 D(2,1,8,9) -0.0037 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 169.7933 -DE/DX = 0.0001 ! ! D7 D(3,1,8,9) -169.7944 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) 0.0027 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 155.2764 -DE/DX = 0.0001 ! ! D10 D(1,3,5,7) -89.542 -DE/DX = 0.0 ! ! D11 D(1,3,5,12) 31.068 -DE/DX = 0.0 ! ! D12 D(4,3,5,6) -44.684 -DE/DX = 0.0001 ! ! D13 D(4,3,5,7) 70.4977 -DE/DX = 0.0 ! ! D14 D(4,3,5,12) -168.8924 -DE/DX = 0.0 ! ! D15 D(3,5,12,10) -0.0094 -DE/DX = -0.0002 ! ! D16 D(3,5,12,13) 124.3851 -DE/DX = 0.0002 ! ! D17 D(3,5,12,14) -119.4994 -DE/DX = 0.0002 ! ! D18 D(6,5,12,10) -124.3902 -DE/DX = -0.0003 ! ! D19 D(6,5,12,13) 0.0043 -DE/DX = 0.0 ! ! D20 D(6,5,12,14) 116.1198 -DE/DX = 0.0 ! ! D21 D(7,5,12,10) 119.4795 -DE/DX = -0.0002 ! ! D22 D(7,5,12,13) -116.126 -DE/DX = 0.0001 ! ! D23 D(7,5,12,14) -0.0105 -DE/DX = 0.0001 ! ! D24 D(1,8,10,11) -168.525 -DE/DX = 0.0 ! ! D25 D(1,8,10,12) 32.4412 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) 1.1403 -DE/DX = 0.0 ! ! D27 D(9,8,10,12) -157.8935 -DE/DX = 0.0 ! ! D28 D(8,10,12,5) -31.0513 -DE/DX = 0.0002 ! ! D29 D(8,10,12,13) -155.2625 -DE/DX = -0.0003 ! ! D30 D(8,10,12,14) 89.5629 -DE/DX = 0.0001 ! ! D31 D(11,10,12,5) 168.9012 -DE/DX = 0.0002 ! ! D32 D(11,10,12,13) 44.69 -DE/DX = -0.0003 ! ! D33 D(11,10,12,14) -70.4846 -DE/DX = 0.0001 ! ! D34 D(5,12,13,18) -83.333 -DE/DX = 0.0007 ! ! D35 D(10,12,13,18) 42.9623 -DE/DX = 0.0009 ! ! D36 D(14,12,13,18) 158.7263 -DE/DX = 0.0005 ! ! D37 D(12,13,18,15) -3.8679 -DE/DX = 0.0006 ! ! D38 D(12,13,18,21) 104.9604 -DE/DX = 0.0007 ! ! D39 D(12,13,18,22) -138.7834 -DE/DX = 0.0004 ! ! D40 D(17,15,16,19) 0.004 -DE/DX = 0.0005 ! ! D41 D(17,15,16,20) -154.3333 -DE/DX = -0.0002 ! ! D42 D(18,15,16,19) 154.3433 -DE/DX = 0.0011 ! ! D43 D(18,15,16,20) 0.006 -DE/DX = 0.0004 ! ! D44 D(16,15,18,13) 89.2456 -DE/DX = -0.0006 ! ! D45 D(16,15,18,21) 0.4208 -DE/DX = -0.0003 ! ! D46 D(16,15,18,22) -178.9932 -DE/DX = -0.0004 ! ! D47 D(17,15,18,13) -114.4924 -DE/DX = 0.0 ! ! D48 D(17,15,18,21) 156.6827 -DE/DX = 0.0002 ! ! D49 D(17,15,18,22) -22.7313 -DE/DX = 0.0001 ! ! D50 D(15,16,20,21) -0.4308 -DE/DX = -0.0004 ! ! D51 D(15,16,20,23) 178.9626 -DE/DX = 0.0002 ! ! D52 D(19,16,20,21) -156.6969 -DE/DX = -0.0011 ! ! D53 D(19,16,20,23) 22.6965 -DE/DX = -0.0005 ! ! D54 D(13,18,21,20) -93.1043 -DE/DX = 0.0009 ! ! D55 D(15,18,21,20) -0.6887 -DE/DX = 0.0001 ! ! D56 D(22,18,21,20) 178.8486 -DE/DX = 0.0001 ! ! D57 D(16,20,21,18) 0.6924 -DE/DX = 0.0002 ! ! D58 D(23,20,21,18) -178.8285 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000886 -0.121962 -0.119588 2 1 0 0.038422 -0.216529 0.975241 3 6 0 1.153307 0.047936 -0.863485 4 1 0 2.137616 0.110758 -0.371207 5 6 0 1.175292 -0.308155 -2.309098 6 1 0 1.971307 0.277854 -2.844162 7 1 0 1.480993 -1.390067 -2.379465 8 6 0 -1.240561 0.049031 -0.763318 9 1 0 -2.164858 0.087316 -0.168867 10 6 0 -1.241848 0.378246 -2.107205 11 1 0 -2.168507 0.704646 -2.607129 12 6 0 -0.165175 -0.123171 -3.005193 13 1 0 -0.047668 0.556490 -3.892762 14 1 0 -0.508887 -1.115398 -3.413007 15 6 0 -0.436542 2.381146 -1.683088 16 6 0 0.795571 2.211195 -1.043295 17 1 0 -1.394445 2.611569 -1.211985 18 6 0 -0.151441 2.815481 -3.078847 19 1 0 0.994209 2.282012 0.028201 20 6 0 1.855964 2.538764 -2.036534 21 8 0 1.245143 2.889993 -3.257773 22 8 0 -0.834960 3.113111 -4.044765 23 8 0 3.075410 2.574382 -2.014059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099609 0.000000 3 C 1.383622 2.166524 0.000000 4 H 2.165793 2.515284 1.102338 0.000000 5 C 2.492391 3.476745 1.488986 2.203855 0.000000 6 H 3.387137 4.309095 2.155241 2.484167 1.123983 7 H 2.985146 3.835656 2.115047 2.591666 1.126472 8 C 1.407275 2.174606 2.395963 3.401418 2.890219 9 H 2.174627 2.501150 3.390320 4.307293 3.986677 10 C 2.396000 3.390328 2.718954 3.808676 2.520808 11 H 3.401429 4.307259 3.808676 4.888225 3.506506 12 C 2.890278 3.986731 2.520830 3.506487 1.521716 13 H 3.833970 4.929750 3.298104 4.168393 2.179733 14 H 3.477296 4.512675 3.258266 4.214260 2.169496 15 C 2.983266 3.747029 2.939938 3.674504 3.197223 16 C 2.632717 3.246784 2.200000 2.581593 2.844920 17 H 3.256921 3.851650 3.631076 4.408676 4.041286 18 C 4.172343 5.066040 3.777499 4.459442 3.479919 19 H 2.605983 2.837803 2.410708 2.486212 3.493526 20 C 3.768559 4.468320 2.841478 2.957677 2.939822 21 O 4.524673 5.387491 3.717302 4.105231 3.336617 22 O 5.154454 6.086852 4.844487 5.598693 4.331134 23 O 4.508091 5.093956 3.376571 3.106101 3.465042 6 7 8 9 10 6 H 0.000000 7 H 1.799530 0.000000 8 C 3.833845 3.477038 0.000000 9 H 4.929642 4.512387 1.099619 0.000000 10 C 3.298113 3.258055 1.383624 2.166504 0.000000 11 H 4.168500 4.214084 2.165768 2.515200 1.102342 12 C 2.179749 2.169431 2.492411 3.476749 1.488968 13 H 2.292043 2.901027 3.387319 4.309294 2.155470 14 H 2.901051 2.259043 2.985313 3.835780 2.115023 15 C 3.401421 4.287648 2.632714 3.246783 2.200000 16 C 2.891935 3.901826 2.983148 3.746949 2.939844 17 H 4.408913 5.064015 2.606066 2.837866 2.410899 18 C 3.316728 4.565151 3.768434 4.468189 2.841336 19 H 3.636185 4.417916 3.256824 3.851653 3.631010 20 C 2.403598 3.961555 4.172327 5.066043 3.777469 21 O 2.742564 4.375610 4.524609 5.387434 3.717230 22 O 4.165965 5.330617 4.507882 5.093786 3.376268 23 O 2.679955 4.288653 5.154547 6.086924 4.844626 11 12 13 14 15 11 H 0.000000 12 C 2.203878 0.000000 13 H 2.484504 1.124067 0.000000 14 H 2.591590 1.126483 1.799471 0.000000 15 C 2.581512 2.844856 2.891929 3.901752 0.000000 16 C 3.674374 3.197083 3.401259 4.287583 1.398685 17 H 2.486353 3.493637 3.636444 4.418030 1.092068 18 C 2.957481 2.939606 2.403387 3.961216 1.489319 19 H 4.408607 4.041108 4.408729 5.063951 2.232797 20 C 4.459365 3.479828 3.316446 4.565096 2.324941 21 O 4.105129 3.336457 2.742227 4.375371 2.359369 22 O 3.105777 3.464512 2.679412 4.287859 2.504402 23 O 5.598777 4.331342 4.165937 5.330920 3.532801 16 17 18 19 20 16 C 0.000000 17 H 2.232695 0.000000 18 C 2.324965 2.252068 0.000000 19 H 1.092051 2.711519 3.354228 0.000000 20 C 1.489382 3.354153 2.278741 2.252037 0.000000 21 O 2.359405 3.351148 1.409969 3.351154 1.409926 22 O 3.532833 2.930736 1.220156 4.541546 3.406456 23 O 2.504387 4.541400 3.406533 2.930478 1.220173 21 22 23 21 O 0.000000 22 O 2.235165 0.000000 23 O 2.235244 4.439030 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.295683 -0.703760 -0.665461 2 1 0 2.885971 -1.250749 -1.414796 3 6 0 1.384122 -1.359506 0.142910 4 1 0 1.216631 -2.444152 0.039765 5 6 0 0.961669 -0.760752 1.439099 6 1 0 -0.051611 -1.145996 1.736067 7 1 0 1.680308 -1.129225 2.224416 8 6 0 2.295656 0.703515 -0.665602 9 1 0 2.885972 1.250401 -1.415006 10 6 0 1.384131 1.359448 0.142661 11 1 0 1.216660 2.444074 0.039222 12 6 0 0.961557 0.760964 1.438915 13 1 0 -0.051872 1.146047 1.735899 14 1 0 1.679987 1.129818 2.224262 15 6 0 -0.299176 0.699255 -1.110585 16 6 0 -0.299154 -0.699430 -1.110438 17 1 0 0.090407 1.355508 -1.891718 18 6 0 -1.422979 1.139411 -0.238002 19 1 0 0.090436 -1.356011 -1.891268 20 6 0 -1.423112 -1.139330 -0.237819 21 8 0 -2.072935 0.000093 0.279225 22 8 0 -1.880436 2.219556 0.097858 23 8 0 -1.880789 -2.219475 0.097803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167743 0.8825659 0.6767733 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55735 -1.45641 -1.44639 -1.37128 -1.23668 Alpha occ. eigenvalues -- -1.18828 -1.18284 -0.97239 -0.89410 -0.86646 Alpha occ. eigenvalues -- -0.83324 -0.81353 -0.68109 -0.66456 -0.65471 Alpha occ. eigenvalues -- -0.64492 -0.63323 -0.59213 -0.58301 -0.57121 Alpha occ. eigenvalues -- -0.55604 -0.55031 -0.54518 -0.53057 -0.52120 Alpha occ. eigenvalues -- -0.47890 -0.46853 -0.45637 -0.45534 -0.44449 Alpha occ. eigenvalues -- -0.43412 -0.42688 -0.36890 -0.34145 Alpha virt. eigenvalues -- -0.04189 -0.01919 0.03528 0.05095 0.06232 Alpha virt. eigenvalues -- 0.06518 0.09034 0.10374 0.11634 0.11951 Alpha virt. eigenvalues -- 0.12450 0.12895 0.13441 0.13835 0.14279 Alpha virt. eigenvalues -- 0.14553 0.14904 0.15342 0.15658 0.15938 Alpha virt. eigenvalues -- 0.15944 0.16535 0.17813 0.18308 0.19262 Alpha virt. eigenvalues -- 0.19383 0.22467 0.22807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148558 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860953 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.094662 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861983 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149837 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893873 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897005 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.148584 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860953 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.094621 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861982 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149863 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.893858 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897007 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.198026 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.197996 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826023 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.676852 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826016 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.676888 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264045 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.260198 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.260218 Mulliken atomic charges: 1 1 C -0.148558 2 H 0.139047 3 C -0.094662 4 H 0.138017 5 C -0.149837 6 H 0.106127 7 H 0.102995 8 C -0.148584 9 H 0.139047 10 C -0.094621 11 H 0.138018 12 C -0.149863 13 H 0.106142 14 H 0.102993 15 C -0.198026 16 C -0.197996 17 H 0.173977 18 C 0.323148 19 H 0.173984 20 C 0.323112 21 O -0.264045 22 O -0.260198 23 O -0.260218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009511 3 C 0.043354 5 C 0.059284 8 C -0.009537 10 C 0.043397 12 C 0.059273 15 C -0.024048 16 C -0.024012 18 C 0.323148 20 C 0.323112 21 O -0.264045 22 O -0.260198 23 O -0.260218 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0494 Y= 0.0001 Z= -1.8531 Tot= 5.3787 N-N= 4.706426271066D+02 E-N=-8.433860087793D+02 KE=-4.715700555701D+01 B after Tr= 0.800699 2.492047 -3.947067 Rot= 0.087941 -0.544703 0.745728 -0.373436 Ang= 169.91 deg. Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 C,3,B4,1,A3,2,D2,0 H,5,B5,3,A4,1,D3,0 H,5,B6,3,A5,1,D4,0 C,1,B7,3,A6,5,D5,0 H,8,B8,1,A7,3,D6,0 C,8,B9,1,A8,3,D7,0 H,10,B10,8,A9,1,D8,0 C,10,B11,8,A10,1,D9,0 H,12,B12,10,A11,8,D10,0 H,12,B13,10,A12,8,D11,0 C,5,B14,3,A13,1,D12,0 C,15,B15,5,A14,3,D13,0 H,15,B16,5,A15,3,D14,0 C,15,B17,5,A16,3,D15,0 H,16,B18,15,A17,5,D16,0 C,16,B19,15,A18,5,D17,0 O,18,B20,15,A19,5,D18,0 O,18,B21,15,A20,5,D19,0 O,20,B22,16,A21,15,D20,0 Variables: B1=1.0996092 B2=1.38362175 B3=1.10233783 B4=1.48898622 B5=1.12398348 B6=1.12647151 B7=1.40727458 B8=1.0996195 B9=1.38362408 B10=1.10234202 B11=1.48896838 B12=1.1240667 B13=1.12648336 B14=3.19722336 B15=1.39868512 B16=1.09206773 B17=1.48931902 B18=1.09205094 B19=1.4893816 B20=1.40996885 B21=1.2201562 B22=1.22017299 A1=121.06753538 A2=120.78137224 A3=120.32699568 A4=110.36182021 A5=107.11820783 A6=118.29299507 A7=119.82809814 A8=118.29576069 A9=120.77849166 A10=120.32966104 A11=110.37606632 A12=107.11689306 A13=66.50333265 A14=62.82314468 A15=134.76031965 A16=88.01135435 A17=126.95355468 A18=107.18198497 A19=108.90220718 A20=134.89456104 A21=134.88458853 D1=-1.13255107 D2=157.89177789 D3=155.27642456 D4=-89.54195066 D5=-32.44982251 D6=-169.79435552 D7=0.00267933 D8=-168.5250374 D9=32.44115306 D10=-155.2625117 D11=89.56288133 D12=73.7725152 D13=44.27535134 D14=-71.9754021 D15=154.7742589 D16=-127.17223429 D17=78.49041643 D18=-60.29679136 D19=120.2892047 D20=178.96260119 1\1\GINC-CX1-7-36-1\FOpt\RAM1\ZDO\C10H10O3\SCAN-USER-1\17-Feb-2011\0\\ # opt=(modredundant,noeigen) freq am1 geom=connectivity\\Title Card Re quired\\0,1\C,-0.0008858626,-0.1219622945,-0.1195884505\H,0.0384224467 ,-0.2165291698,0.9752413781\C,1.1533070345,0.0479357823,-0.8634853115\ H,2.1376159198,0.1107580796,-0.3712068673\C,1.1752921247,-0.3081550183 ,-2.3090979689\H,1.9713067039,0.2778537082,-2.8441619125\H,1.480993039 3,-1.3900669751,-2.3794651448\C,-1.2405612128,0.0490313196,-0.76331817 59\H,-2.164858377,0.0873160665,-0.1688671059\C,-1.2418480994,0.3782461 522,-2.107204899\H,-2.1685069706,0.7046463747,-2.607129044\C,-0.165174 6885,-0.1231707264,-3.005192826\H,-0.0476682231,0.556489776,-3.8927624 127\H,-0.5088868107,-1.1153976315,-3.4130071225\C,-0.4365418422,2.3811 460294,-1.6830881087\C,0.7955708588,2.2111951784,-1.0432951154\H,-1.39 44454301,2.6115690581,-1.2119852886\C,-0.1514408604,2.8154807042,-3.07 88466729\H,0.9942088662,2.2820124515,0.0282006206\C,1.8559639346,2.538 7641923,-2.0365335617\O,1.2451426311,2.8899927674,-3.2577730999\O,-0.8 349596617,3.113111458,-4.0447654795\O,3.0754098615,2.5743819591,-2.014 0586638\\Version=EM64L-G09RevB.01\State=1-A\HF=-0.0509878\RMSD=3.443e- 09\RMSF=2.285e-03\Dipole=-0.940315,-1.153851,1.5041694\PG=C01 [X(C10H1 0O3)]\\@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 1 minutes 5.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 15:13:12 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0008858626,-0.1219622945,-0.1195884505 H,0,0.0384224467,-0.2165291698,0.9752413781 C,0,1.1533070345,0.0479357823,-0.8634853115 H,0,2.1376159198,0.1107580796,-0.3712068673 C,0,1.1752921247,-0.3081550183,-2.3090979689 H,0,1.9713067039,0.2778537082,-2.8441619125 H,0,1.4809930393,-1.3900669751,-2.3794651448 C,0,-1.2405612128,0.0490313196,-0.7633181759 H,0,-2.164858377,0.0873160665,-0.1688671059 C,0,-1.2418480994,0.3782461522,-2.107204899 H,0,-2.1685069706,0.7046463747,-2.607129044 C,0,-0.1651746885,-0.1231707264,-3.005192826 H,0,-0.0476682231,0.556489776,-3.8927624127 H,0,-0.5088868107,-1.1153976315,-3.4130071225 C,0,-0.4365418422,2.3811460294,-1.6830881087 C,0,0.7955708588,2.2111951784,-1.0432951154 H,0,-1.3944454301,2.6115690581,-1.2119852886 C,0,-0.1514408604,2.8154807042,-3.0788466729 H,0,0.9942088662,2.2820124515,0.0282006206 C,0,1.8559639346,2.5387641923,-2.0365335617 O,0,1.2451426311,2.8899927674,-3.2577730999 O,0,-0.8349596617,3.113111458,-4.0447654795 O,0,3.0754098615,2.5743819591,-2.0140586638 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3836 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4073 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1023 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.489 calculate D2E/DX2 analytically ! ! R6 R(3,16) 2.2 frozen, calculate D2E/DX2 analyt! ! R7 R(3,19) 2.4107 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.124 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.1265 calculate D2E/DX2 analytically ! ! R10 R(5,12) 1.5217 calculate D2E/DX2 analytically ! ! R11 R(6,20) 2.4036 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3836 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.1023 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.489 calculate D2E/DX2 analytically ! ! R16 R(10,15) 2.2 frozen, calculate D2E/DX2 analyt! ! R17 R(12,13) 1.1241 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1265 calculate D2E/DX2 analytically ! ! R19 R(13,18) 2.4034 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3987 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0921 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.4893 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0921 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.4894 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.41 calculate D2E/DX2 analytically ! ! R26 R(18,22) 1.2202 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.4099 calculate D2E/DX2 analytically ! ! R28 R(20,23) 1.2202 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.0675 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8269 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 118.293 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.7814 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.327 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 115.7225 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 110.3618 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 107.1182 calculate D2E/DX2 analytically ! ! A9 A(3,5,12) 113.7056 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.1894 calculate D2E/DX2 analytically ! ! A11 A(6,5,12) 110.0424 calculate D2E/DX2 analytically ! ! A12 A(7,5,12) 109.101 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 119.8281 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 118.2958 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 121.0647 calculate D2E/DX2 analytically ! ! A16 A(8,10,11) 120.7785 calculate D2E/DX2 analytically ! ! A17 A(8,10,12) 120.3297 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 115.7255 calculate D2E/DX2 analytically ! ! A19 A(5,12,10) 113.7052 calculate D2E/DX2 analytically ! ! A20 A(5,12,13) 110.0362 calculate D2E/DX2 analytically ! ! A21 A(5,12,14) 109.1054 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 110.3761 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 107.1169 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 106.1779 calculate D2E/DX2 analytically ! ! A25 A(12,13,18) 107.2415 calculate D2E/DX2 analytically ! ! A26 A(16,15,17) 126.9413 calculate D2E/DX2 analytically ! ! A27 A(16,15,18) 107.187 calculate D2E/DX2 analytically ! ! A28 A(17,15,18) 120.7081 calculate D2E/DX2 analytically ! ! A29 A(15,16,19) 126.9536 calculate D2E/DX2 analytically ! ! A30 A(15,16,20) 107.182 calculate D2E/DX2 analytically ! ! A31 A(19,16,20) 120.7013 calculate D2E/DX2 analytically ! ! A32 A(13,18,15) 92.9539 calculate D2E/DX2 analytically ! ! A33 A(13,18,21) 87.9328 calculate D2E/DX2 analytically ! ! A34 A(13,18,22) 89.1618 calculate D2E/DX2 analytically ! ! A35 A(15,18,21) 108.9022 calculate D2E/DX2 analytically ! ! A36 A(15,18,22) 134.8946 calculate D2E/DX2 analytically ! ! A37 A(21,18,22) 116.201 calculate D2E/DX2 analytically ! ! A38 A(16,20,21) 108.9036 calculate D2E/DX2 analytically ! ! A39 A(16,20,23) 134.8846 calculate D2E/DX2 analytically ! ! A40 A(21,20,23) 116.2095 calculate D2E/DX2 analytically ! ! A41 A(18,21,20) 107.8204 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.1326 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 157.8918 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 168.5258 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) -32.4498 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) -0.0037 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) 169.7933 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) -169.7944 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) 0.0027 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 155.2764 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -89.542 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,12) 31.068 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,6) -44.684 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,7) 70.4977 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,12) -168.8924 calculate D2E/DX2 analytically ! ! D15 D(3,5,12,10) -0.0094 calculate D2E/DX2 analytically ! ! D16 D(3,5,12,13) 124.3851 calculate D2E/DX2 analytically ! ! D17 D(3,5,12,14) -119.4994 calculate D2E/DX2 analytically ! ! D18 D(6,5,12,10) -124.3902 calculate D2E/DX2 analytically ! ! D19 D(6,5,12,13) 0.0043 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,14) 116.1198 calculate D2E/DX2 analytically ! ! D21 D(7,5,12,10) 119.4795 calculate D2E/DX2 analytically ! ! D22 D(7,5,12,13) -116.126 calculate D2E/DX2 analytically ! ! D23 D(7,5,12,14) -0.0105 calculate D2E/DX2 analytically ! ! D24 D(1,8,10,11) -168.525 calculate D2E/DX2 analytically ! ! D25 D(1,8,10,12) 32.4412 calculate D2E/DX2 analytically ! ! D26 D(9,8,10,11) 1.1403 calculate D2E/DX2 analytically ! ! D27 D(9,8,10,12) -157.8935 calculate D2E/DX2 analytically ! ! D28 D(8,10,12,5) -31.0513 calculate D2E/DX2 analytically ! ! D29 D(8,10,12,13) -155.2625 calculate D2E/DX2 analytically ! ! D30 D(8,10,12,14) 89.5629 calculate D2E/DX2 analytically ! ! D31 D(11,10,12,5) 168.9012 calculate D2E/DX2 analytically ! ! D32 D(11,10,12,13) 44.69 calculate D2E/DX2 analytically ! ! D33 D(11,10,12,14) -70.4846 calculate D2E/DX2 analytically ! ! D34 D(5,12,13,18) -83.333 calculate D2E/DX2 analytically ! ! D35 D(10,12,13,18) 42.9623 calculate D2E/DX2 analytically ! ! D36 D(14,12,13,18) 158.7263 calculate D2E/DX2 analytically ! ! D37 D(12,13,18,15) -3.8679 calculate D2E/DX2 analytically ! ! D38 D(12,13,18,21) 104.9604 calculate D2E/DX2 analytically ! ! D39 D(12,13,18,22) -138.7834 calculate D2E/DX2 analytically ! ! D40 D(17,15,16,19) 0.004 calculate D2E/DX2 analytically ! ! D41 D(17,15,16,20) -154.3333 calculate D2E/DX2 analytically ! ! D42 D(18,15,16,19) 154.3433 calculate D2E/DX2 analytically ! ! D43 D(18,15,16,20) 0.006 calculate D2E/DX2 analytically ! ! D44 D(16,15,18,13) 89.2456 calculate D2E/DX2 analytically ! ! D45 D(16,15,18,21) 0.4208 calculate D2E/DX2 analytically ! ! D46 D(16,15,18,22) -178.9932 calculate D2E/DX2 analytically ! ! D47 D(17,15,18,13) -114.4924 calculate D2E/DX2 analytically ! ! D48 D(17,15,18,21) 156.6827 calculate D2E/DX2 analytically ! ! D49 D(17,15,18,22) -22.7313 calculate D2E/DX2 analytically ! ! D50 D(15,16,20,21) -0.4308 calculate D2E/DX2 analytically ! ! D51 D(15,16,20,23) 178.9626 calculate D2E/DX2 analytically ! ! D52 D(19,16,20,21) -156.6969 calculate D2E/DX2 analytically ! ! D53 D(19,16,20,23) 22.6965 calculate D2E/DX2 analytically ! ! D54 D(13,18,21,20) -93.1043 calculate D2E/DX2 analytically ! ! D55 D(15,18,21,20) -0.6887 calculate D2E/DX2 analytically ! ! D56 D(22,18,21,20) 178.8486 calculate D2E/DX2 analytically ! ! D57 D(16,20,21,18) 0.6924 calculate D2E/DX2 analytically ! ! D58 D(23,20,21,18) -178.8285 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000886 -0.121962 -0.119588 2 1 0 0.038422 -0.216529 0.975241 3 6 0 1.153307 0.047936 -0.863485 4 1 0 2.137616 0.110758 -0.371207 5 6 0 1.175292 -0.308155 -2.309098 6 1 0 1.971307 0.277854 -2.844162 7 1 0 1.480993 -1.390067 -2.379465 8 6 0 -1.240561 0.049031 -0.763318 9 1 0 -2.164858 0.087316 -0.168867 10 6 0 -1.241848 0.378246 -2.107205 11 1 0 -2.168507 0.704646 -2.607129 12 6 0 -0.165175 -0.123171 -3.005193 13 1 0 -0.047668 0.556490 -3.892762 14 1 0 -0.508887 -1.115398 -3.413007 15 6 0 -0.436542 2.381146 -1.683088 16 6 0 0.795571 2.211195 -1.043295 17 1 0 -1.394445 2.611569 -1.211985 18 6 0 -0.151441 2.815481 -3.078847 19 1 0 0.994209 2.282012 0.028201 20 6 0 1.855964 2.538764 -2.036534 21 8 0 1.245143 2.889993 -3.257773 22 8 0 -0.834960 3.113111 -4.044765 23 8 0 3.075410 2.574382 -2.014059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099609 0.000000 3 C 1.383622 2.166524 0.000000 4 H 2.165793 2.515284 1.102338 0.000000 5 C 2.492391 3.476745 1.488986 2.203855 0.000000 6 H 3.387137 4.309095 2.155241 2.484167 1.123983 7 H 2.985146 3.835656 2.115047 2.591666 1.126472 8 C 1.407275 2.174606 2.395963 3.401418 2.890219 9 H 2.174627 2.501150 3.390320 4.307293 3.986677 10 C 2.396000 3.390328 2.718954 3.808676 2.520808 11 H 3.401429 4.307259 3.808676 4.888225 3.506506 12 C 2.890278 3.986731 2.520830 3.506487 1.521716 13 H 3.833970 4.929750 3.298104 4.168393 2.179733 14 H 3.477296 4.512675 3.258266 4.214260 2.169496 15 C 2.983266 3.747029 2.939938 3.674504 3.197223 16 C 2.632717 3.246784 2.200000 2.581593 2.844920 17 H 3.256921 3.851650 3.631076 4.408676 4.041286 18 C 4.172343 5.066040 3.777499 4.459442 3.479919 19 H 2.605983 2.837803 2.410708 2.486212 3.493526 20 C 3.768559 4.468320 2.841478 2.957677 2.939822 21 O 4.524673 5.387491 3.717302 4.105231 3.336617 22 O 5.154454 6.086852 4.844487 5.598693 4.331134 23 O 4.508091 5.093956 3.376571 3.106101 3.465042 6 7 8 9 10 6 H 0.000000 7 H 1.799530 0.000000 8 C 3.833845 3.477038 0.000000 9 H 4.929642 4.512387 1.099619 0.000000 10 C 3.298113 3.258055 1.383624 2.166504 0.000000 11 H 4.168500 4.214084 2.165768 2.515200 1.102342 12 C 2.179749 2.169431 2.492411 3.476749 1.488968 13 H 2.292043 2.901027 3.387319 4.309294 2.155470 14 H 2.901051 2.259043 2.985313 3.835780 2.115023 15 C 3.401421 4.287648 2.632714 3.246783 2.200000 16 C 2.891935 3.901826 2.983148 3.746949 2.939844 17 H 4.408913 5.064015 2.606066 2.837866 2.410899 18 C 3.316728 4.565151 3.768434 4.468189 2.841336 19 H 3.636185 4.417916 3.256824 3.851653 3.631010 20 C 2.403598 3.961555 4.172327 5.066043 3.777469 21 O 2.742564 4.375610 4.524609 5.387434 3.717230 22 O 4.165965 5.330617 4.507882 5.093786 3.376268 23 O 2.679955 4.288653 5.154547 6.086924 4.844626 11 12 13 14 15 11 H 0.000000 12 C 2.203878 0.000000 13 H 2.484504 1.124067 0.000000 14 H 2.591590 1.126483 1.799471 0.000000 15 C 2.581512 2.844856 2.891929 3.901752 0.000000 16 C 3.674374 3.197083 3.401259 4.287583 1.398685 17 H 2.486353 3.493637 3.636444 4.418030 1.092068 18 C 2.957481 2.939606 2.403387 3.961216 1.489319 19 H 4.408607 4.041108 4.408729 5.063951 2.232797 20 C 4.459365 3.479828 3.316446 4.565096 2.324941 21 O 4.105129 3.336457 2.742227 4.375371 2.359369 22 O 3.105777 3.464512 2.679412 4.287859 2.504402 23 O 5.598777 4.331342 4.165937 5.330920 3.532801 16 17 18 19 20 16 C 0.000000 17 H 2.232695 0.000000 18 C 2.324965 2.252068 0.000000 19 H 1.092051 2.711519 3.354228 0.000000 20 C 1.489382 3.354153 2.278741 2.252037 0.000000 21 O 2.359405 3.351148 1.409969 3.351154 1.409926 22 O 3.532833 2.930736 1.220156 4.541546 3.406456 23 O 2.504387 4.541400 3.406533 2.930478 1.220173 21 22 23 21 O 0.000000 22 O 2.235165 0.000000 23 O 2.235244 4.439030 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.295683 -0.703760 -0.665461 2 1 0 2.885971 -1.250749 -1.414796 3 6 0 1.384122 -1.359506 0.142910 4 1 0 1.216631 -2.444152 0.039765 5 6 0 0.961669 -0.760752 1.439099 6 1 0 -0.051611 -1.145996 1.736067 7 1 0 1.680308 -1.129225 2.224416 8 6 0 2.295656 0.703515 -0.665602 9 1 0 2.885972 1.250401 -1.415006 10 6 0 1.384131 1.359448 0.142661 11 1 0 1.216660 2.444074 0.039222 12 6 0 0.961557 0.760964 1.438915 13 1 0 -0.051872 1.146047 1.735899 14 1 0 1.679987 1.129818 2.224262 15 6 0 -0.299176 0.699255 -1.110585 16 6 0 -0.299154 -0.699430 -1.110438 17 1 0 0.090407 1.355508 -1.891718 18 6 0 -1.422979 1.139411 -0.238002 19 1 0 0.090436 -1.356011 -1.891268 20 6 0 -1.423112 -1.139330 -0.237819 21 8 0 -2.072935 0.000093 0.279225 22 8 0 -1.880436 2.219556 0.097858 23 8 0 -1.880789 -2.219475 0.097803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167743 0.8825659 0.6767733 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6426271066 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509878088681E-01 A.U. after 2 cycles Convg = 0.6164D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.62D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.19D-02 Max=3.60D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.84D-03 Max=1.16D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.82D-03 Max=4.66D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.92D-04 Max=5.46D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.56D-05 Max=9.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.31D-05 Max=1.33D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.94D-06 Max=1.99D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.50D-07 Max=1.85D-06 LinEq1: Iter= 9 NonCon= 8 RMS=3.99D-08 Max=4.11D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.44D-09 Max=8.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 100.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55735 -1.45641 -1.44639 -1.37128 -1.23668 Alpha occ. eigenvalues -- -1.18828 -1.18284 -0.97239 -0.89410 -0.86646 Alpha occ. eigenvalues -- -0.83324 -0.81353 -0.68109 -0.66456 -0.65471 Alpha occ. eigenvalues -- -0.64492 -0.63323 -0.59213 -0.58301 -0.57121 Alpha occ. eigenvalues -- -0.55604 -0.55031 -0.54518 -0.53057 -0.52120 Alpha occ. eigenvalues -- -0.47890 -0.46853 -0.45637 -0.45534 -0.44449 Alpha occ. eigenvalues -- -0.43412 -0.42688 -0.36890 -0.34145 Alpha virt. eigenvalues -- -0.04189 -0.01919 0.03528 0.05095 0.06232 Alpha virt. eigenvalues -- 0.06518 0.09034 0.10374 0.11634 0.11951 Alpha virt. eigenvalues -- 0.12450 0.12895 0.13441 0.13835 0.14279 Alpha virt. eigenvalues -- 0.14553 0.14904 0.15342 0.15658 0.15938 Alpha virt. eigenvalues -- 0.15944 0.16535 0.17813 0.18308 0.19262 Alpha virt. eigenvalues -- 0.19383 0.22467 0.22807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148558 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860953 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.094662 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861983 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149837 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893873 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897005 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.148584 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860953 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.094621 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861982 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149863 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.893858 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897007 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.198026 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.197996 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826023 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.676852 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826016 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.676888 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264045 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.260198 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.260218 Mulliken atomic charges: 1 1 C -0.148558 2 H 0.139047 3 C -0.094662 4 H 0.138017 5 C -0.149837 6 H 0.106127 7 H 0.102995 8 C -0.148584 9 H 0.139047 10 C -0.094621 11 H 0.138018 12 C -0.149863 13 H 0.106142 14 H 0.102993 15 C -0.198026 16 C -0.197996 17 H 0.173977 18 C 0.323148 19 H 0.173984 20 C 0.323112 21 O -0.264045 22 O -0.260198 23 O -0.260218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009511 3 C 0.043354 5 C 0.059284 8 C -0.009537 10 C 0.043397 12 C 0.059273 15 C -0.024048 16 C -0.024012 18 C 0.323148 20 C 0.323112 21 O -0.264045 22 O -0.260198 23 O -0.260218 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157499 2 H 0.138729 3 C -0.161705 4 H 0.105174 5 C -0.058201 6 H 0.056701 7 H 0.057322 8 C -0.157573 9 H 0.138724 10 C -0.161621 11 H 0.105178 12 C -0.058241 13 H 0.056725 14 H 0.057327 15 C -0.111337 16 C -0.111218 17 H 0.099903 18 C 1.150109 19 H 0.099895 20 C 1.150086 21 O -0.812070 22 O -0.713188 23 O -0.713230 Sum of APT charges= -0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018770 2 H 0.000000 3 C -0.056531 4 H 0.000000 5 C 0.055822 6 H 0.000000 7 H 0.000000 8 C -0.018849 9 H 0.000000 10 C -0.056443 11 H 0.000000 12 C 0.055811 13 H 0.000000 14 H 0.000000 15 C -0.011434 16 C -0.011323 17 H 0.000000 18 C 1.150109 19 H 0.000000 20 C 1.150086 21 O -0.812070 22 O -0.713188 23 O -0.713230 Sum of APT charges= -0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0494 Y= 0.0001 Z= -1.8531 Tot= 5.3787 N-N= 4.706426271066D+02 E-N=-8.433860087805D+02 KE=-4.715700555785D+01 Exact polarizability: 108.414 0.001 123.370 -10.308 0.001 70.051 Approx polarizability: 83.268 0.001 118.863 -11.769 0.001 51.543 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -682.0225 -33.4397 -31.6056 -11.3317 0.0064 0.0205 Low frequencies --- 0.0323 51.0486 114.1267 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -682.0225 50.6939 113.7345 Red. masses -- 7.0189 4.3945 7.5580 Frc consts -- 1.9236 0.0067 0.0576 IR Inten -- 113.9015 0.5326 0.0210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.04 -0.05 -0.10 0.07 0.07 0.15 0.03 2 1 -0.17 0.05 -0.16 -0.08 -0.22 0.12 0.15 0.19 0.06 3 6 0.31 -0.08 0.16 -0.11 0.03 0.11 0.13 0.08 0.03 4 1 0.09 -0.03 0.08 -0.19 0.04 0.21 0.27 0.05 0.07 5 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.02 0.07 0.00 6 1 -0.02 -0.01 -0.10 -0.16 0.33 0.03 0.01 0.04 -0.08 7 1 -0.08 0.03 0.10 -0.18 0.14 0.11 -0.03 0.09 0.06 8 6 -0.05 0.09 0.04 0.05 -0.10 -0.07 -0.07 0.15 -0.03 9 1 -0.17 -0.05 -0.16 0.08 -0.22 -0.12 -0.15 0.19 -0.06 10 6 0.31 0.08 0.16 0.11 0.03 -0.11 -0.13 0.08 -0.03 11 1 0.09 0.03 0.08 0.19 0.04 -0.21 -0.27 0.05 -0.07 12 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.02 0.07 0.00 13 1 -0.02 0.01 -0.10 0.16 0.33 -0.03 -0.01 0.04 0.08 14 1 -0.08 -0.03 0.10 0.18 0.14 -0.11 0.03 0.09 -0.06 15 6 -0.25 -0.11 -0.24 -0.01 0.04 0.04 0.02 -0.19 -0.05 16 6 -0.25 0.11 -0.24 0.01 0.04 -0.04 -0.02 -0.19 0.05 17 1 0.26 0.10 0.21 -0.06 0.09 0.05 0.00 -0.26 -0.12 18 6 -0.03 0.00 0.00 -0.01 -0.04 0.08 0.11 -0.08 0.01 19 1 0.26 -0.10 0.21 0.06 0.09 -0.05 0.00 -0.26 0.13 20 6 -0.03 0.00 0.00 0.01 -0.04 -0.08 -0.11 -0.08 -0.01 21 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 -0.01 0.00 22 8 0.01 0.00 0.00 -0.01 -0.07 0.18 0.34 -0.02 0.13 23 8 0.01 0.00 0.00 0.01 -0.07 -0.18 -0.34 -0.02 -0.13 4 5 6 A A A Frequencies -- 133.2655 167.0301 228.1112 Red. masses -- 8.5302 14.9325 3.7765 Frc consts -- 0.0893 0.2455 0.1158 IR Inten -- 3.2268 0.6446 3.9380 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.05 -0.06 0.00 0.02 0.21 0.00 0.08 2 1 0.09 0.00 -0.08 -0.06 0.00 0.02 0.38 0.00 0.21 3 6 0.18 0.00 0.01 -0.07 0.00 0.01 0.06 0.00 -0.10 4 1 0.20 -0.01 0.02 -0.07 0.00 0.00 0.08 0.00 -0.13 5 6 0.22 0.00 0.02 -0.06 0.00 0.01 -0.15 0.00 -0.16 6 1 0.22 0.01 0.01 -0.06 0.00 0.04 -0.17 -0.01 -0.27 7 1 0.23 0.00 0.01 -0.05 0.00 0.00 -0.26 0.01 -0.06 8 6 0.13 0.00 -0.05 -0.06 0.00 0.02 0.21 0.00 0.08 9 1 0.09 0.00 -0.08 -0.06 0.00 0.02 0.38 0.00 0.21 10 6 0.18 0.00 0.01 -0.07 0.00 0.01 0.06 0.00 -0.09 11 1 0.20 0.01 0.02 -0.07 0.00 0.00 0.08 0.00 -0.13 12 6 0.22 0.00 0.02 -0.06 0.00 0.01 -0.14 0.00 -0.16 13 1 0.22 -0.01 0.01 -0.06 0.00 0.04 -0.16 0.02 -0.26 14 1 0.23 0.00 0.01 -0.05 0.00 0.00 -0.24 -0.02 -0.06 15 6 0.02 0.00 0.21 0.00 0.00 -0.07 -0.04 0.00 0.01 16 6 0.02 0.00 0.21 0.00 0.00 -0.07 -0.04 0.00 0.01 17 1 0.05 -0.01 0.22 -0.05 0.00 -0.09 -0.03 0.00 0.02 18 6 -0.13 0.00 0.04 0.11 0.00 0.06 -0.03 0.00 0.04 19 1 0.05 0.01 0.22 -0.05 0.00 -0.09 -0.04 0.00 0.02 20 6 -0.13 0.00 0.04 0.11 0.00 0.06 -0.03 0.00 0.04 21 8 -0.18 0.00 -0.03 0.52 0.00 0.59 0.00 0.00 0.07 22 8 -0.29 -0.01 -0.17 -0.18 0.00 -0.32 -0.04 -0.01 0.06 23 8 -0.29 0.01 -0.17 -0.18 0.00 -0.32 -0.04 0.01 0.07 7 8 9 A A A Frequencies -- 229.3956 262.0728 359.0302 Red. masses -- 3.6227 2.0487 3.0993 Frc consts -- 0.1123 0.0829 0.2354 IR Inten -- 0.2123 0.2495 3.4447 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 0.05 -0.08 -0.01 -0.07 0.09 0.00 0.12 2 1 0.09 -0.08 0.07 -0.20 -0.01 -0.15 0.21 0.00 0.22 3 6 0.15 -0.09 0.12 -0.10 0.04 -0.05 -0.09 0.03 -0.04 4 1 0.14 -0.09 0.15 -0.18 0.05 -0.04 -0.24 0.07 -0.13 5 6 0.15 -0.03 0.09 0.12 0.04 0.03 0.14 0.00 0.05 6 1 0.25 -0.20 0.20 0.25 -0.09 0.27 0.20 0.00 0.23 7 1 0.30 0.21 0.07 0.39 0.19 -0.15 0.32 -0.01 -0.12 8 6 -0.06 -0.08 -0.05 0.08 -0.01 0.07 0.09 0.00 0.12 9 1 -0.08 -0.08 -0.07 0.20 -0.01 0.15 0.21 0.00 0.22 10 6 -0.15 -0.09 -0.13 0.10 0.04 0.05 -0.09 -0.03 -0.04 11 1 -0.14 -0.09 -0.15 0.18 0.05 0.04 -0.24 -0.07 -0.13 12 6 -0.16 -0.03 -0.10 -0.12 0.04 -0.03 0.14 0.00 0.05 13 1 -0.26 -0.20 -0.21 -0.25 -0.09 -0.27 0.20 0.00 0.23 14 1 -0.31 0.21 -0.07 -0.39 0.19 0.14 0.33 0.01 -0.12 15 6 -0.03 0.08 -0.02 0.01 -0.03 0.00 -0.09 0.00 -0.14 16 6 0.03 0.08 0.02 -0.01 -0.03 0.00 -0.09 0.00 -0.14 17 1 -0.13 0.07 -0.08 0.07 -0.02 0.03 -0.07 0.00 -0.12 18 6 -0.04 0.05 0.02 0.01 -0.02 -0.01 -0.04 0.00 -0.06 19 1 0.13 0.07 0.08 -0.07 -0.02 -0.03 -0.07 0.00 -0.12 20 6 0.04 0.05 -0.01 -0.01 -0.02 0.01 -0.04 0.00 -0.06 21 8 0.00 0.04 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 22 8 -0.02 0.04 0.09 0.03 -0.02 0.01 -0.04 -0.03 0.04 23 8 0.02 0.04 -0.09 -0.03 -0.02 -0.01 -0.04 0.03 0.04 10 11 12 A A A Frequencies -- 389.2949 458.6998 498.8191 Red. masses -- 10.5985 7.5398 2.0524 Frc consts -- 0.9464 0.9347 0.3009 IR Inten -- 20.1456 0.0042 0.0520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 0.01 -0.01 -0.02 0.13 -0.02 0.12 2 1 -0.15 0.00 -0.13 -0.01 0.01 -0.06 0.43 -0.07 0.39 3 6 0.05 -0.01 0.05 0.10 -0.02 0.05 -0.09 0.02 -0.07 4 1 0.14 -0.03 0.11 0.04 0.00 0.06 -0.11 0.03 -0.09 5 6 -0.04 0.00 0.01 0.06 0.06 0.00 0.02 0.01 -0.03 6 1 -0.07 0.01 -0.08 0.06 0.01 -0.04 0.08 -0.03 0.12 7 1 -0.13 -0.01 0.09 0.06 0.14 0.04 0.18 0.01 -0.17 8 6 -0.06 0.00 -0.06 -0.01 -0.01 0.02 -0.13 -0.02 -0.12 9 1 -0.15 0.00 -0.13 0.01 0.01 0.06 -0.43 -0.07 -0.39 10 6 0.05 0.01 0.05 -0.10 -0.02 -0.05 0.09 0.02 0.07 11 1 0.14 0.03 0.11 -0.04 0.00 -0.06 0.11 0.03 0.09 12 6 -0.04 0.00 0.01 -0.06 0.06 0.00 -0.02 0.01 0.03 13 1 -0.07 -0.01 -0.08 -0.06 0.01 0.04 -0.08 -0.03 -0.12 14 1 -0.13 0.01 0.09 -0.06 0.14 -0.04 -0.18 0.01 0.17 15 6 0.17 0.02 -0.09 0.20 0.03 0.30 0.00 0.01 0.02 16 6 0.17 -0.02 -0.09 -0.20 0.03 -0.30 0.00 0.01 -0.02 17 1 0.19 -0.02 -0.11 0.09 0.19 0.36 0.02 0.04 0.06 18 6 0.13 0.01 -0.11 0.14 -0.07 0.29 0.00 -0.01 0.01 19 1 0.19 0.02 -0.11 -0.09 0.19 -0.36 -0.02 0.04 -0.06 20 6 0.13 -0.01 -0.11 -0.14 -0.07 -0.29 0.00 -0.01 -0.01 21 8 0.23 0.00 -0.16 0.00 -0.07 0.00 0.00 -0.01 0.00 22 8 -0.30 -0.27 0.24 0.02 0.02 -0.15 0.01 0.00 -0.01 23 8 -0.30 0.27 0.24 -0.02 0.02 0.15 -0.01 0.00 0.01 13 14 15 A A A Frequencies -- 549.9735 579.4119 599.9153 Red. masses -- 6.4445 5.5138 5.5142 Frc consts -- 1.1485 1.0906 1.1693 IR Inten -- 16.1590 0.5954 1.3613 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 -0.10 0.18 0.18 0.14 0.02 -0.16 2 1 0.12 0.00 0.04 -0.14 0.03 0.24 -0.04 -0.19 -0.14 3 6 0.02 -0.01 -0.03 -0.10 0.07 0.12 0.03 0.32 0.04 4 1 0.02 -0.01 0.03 0.00 0.07 -0.11 0.02 0.31 0.05 5 6 0.02 0.05 -0.04 -0.05 -0.21 0.21 -0.06 0.03 0.18 6 1 0.03 0.03 -0.05 -0.02 -0.19 0.32 -0.12 -0.03 -0.08 7 1 0.04 0.05 -0.06 0.01 -0.14 0.18 -0.22 -0.13 0.23 8 6 -0.04 -0.03 0.01 0.10 0.18 -0.18 0.14 -0.02 -0.16 9 1 -0.12 0.00 -0.04 0.14 0.03 -0.24 -0.04 0.19 -0.14 10 6 -0.02 -0.01 0.03 0.10 0.07 -0.12 0.03 -0.32 0.04 11 1 -0.02 -0.01 -0.03 0.00 0.07 0.11 0.02 -0.31 0.05 12 6 -0.02 0.05 0.04 0.05 -0.21 -0.21 -0.06 -0.03 0.18 13 1 -0.03 0.03 0.05 0.02 -0.19 -0.32 -0.12 0.03 -0.08 14 1 -0.04 0.05 0.06 -0.01 -0.14 -0.18 -0.22 0.13 0.23 15 6 0.19 -0.14 -0.01 0.05 -0.01 0.02 -0.04 0.01 -0.03 16 6 -0.19 -0.14 0.01 -0.05 -0.01 -0.02 -0.04 -0.01 -0.03 17 1 0.34 -0.35 -0.12 0.05 -0.03 0.00 -0.03 0.00 -0.03 18 6 0.24 0.14 -0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 19 1 -0.34 -0.35 0.12 -0.05 -0.03 0.00 -0.03 0.00 -0.03 20 6 -0.24 0.14 0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 21 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.06 22 8 -0.19 -0.10 0.11 -0.02 -0.02 0.00 0.02 0.01 0.02 23 8 0.19 -0.10 -0.11 0.02 -0.02 0.00 0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 673.7943 697.9610 745.3132 Red. masses -- 7.0038 11.9426 6.3904 Frc consts -- 1.8734 3.4278 2.0915 IR Inten -- 9.7903 0.7129 6.7079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.06 0.07 0.02 -0.01 0.01 0.03 0.00 0.03 3 6 0.01 -0.12 0.01 0.01 0.01 0.00 0.05 0.00 0.02 4 1 0.21 -0.16 0.12 0.02 0.01 0.00 -0.09 0.03 -0.08 5 6 0.05 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 6 1 -0.01 0.08 -0.13 -0.01 0.01 -0.01 -0.01 0.01 -0.01 7 1 -0.03 -0.02 0.03 -0.01 -0.01 0.01 -0.05 0.00 0.05 8 6 -0.05 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 9 1 0.06 -0.06 0.07 0.02 0.01 0.01 -0.03 0.00 -0.03 10 6 0.01 0.12 0.01 0.01 -0.01 0.00 -0.05 0.00 -0.02 11 1 0.21 0.16 0.12 0.02 -0.01 0.00 0.09 0.03 0.08 12 6 0.05 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 13 1 -0.01 -0.08 -0.13 -0.01 -0.01 -0.01 0.01 0.01 0.01 14 1 -0.03 0.02 0.03 -0.01 0.01 0.01 0.05 0.00 -0.05 15 6 0.06 0.03 0.10 -0.11 0.03 0.05 0.24 0.22 0.07 16 6 0.06 -0.03 0.10 -0.11 -0.03 0.05 -0.24 0.22 -0.07 17 1 0.30 -0.06 0.15 0.02 -0.26 -0.14 0.40 0.24 0.15 18 6 -0.28 0.02 -0.34 0.05 0.39 0.03 -0.07 -0.06 -0.30 19 1 0.30 0.06 0.15 0.02 0.26 -0.14 -0.40 0.24 -0.15 20 6 -0.28 -0.02 -0.33 0.05 -0.39 0.03 0.07 -0.06 0.30 21 8 0.13 0.00 0.17 0.31 0.00 -0.27 0.00 -0.02 0.00 22 8 0.06 0.04 0.08 -0.12 0.37 0.07 0.09 -0.12 0.01 23 8 0.06 -0.04 0.08 -0.12 -0.37 0.07 -0.09 -0.12 -0.01 19 20 21 A A A Frequencies -- 771.2513 792.9785 823.0579 Red. masses -- 5.9935 1.1200 1.2070 Frc consts -- 2.1005 0.4149 0.4818 IR Inten -- 6.0217 76.9372 5.2957 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.02 -0.03 0.01 -0.05 0.02 -0.01 0.00 2 1 -0.02 -0.01 -0.07 0.32 -0.07 0.29 -0.13 -0.01 -0.11 3 6 0.01 0.02 0.00 0.00 0.00 0.01 0.01 0.03 0.00 4 1 -0.17 0.06 -0.09 0.40 -0.08 0.26 -0.05 0.04 -0.04 5 6 0.02 -0.01 0.00 -0.02 0.01 0.01 -0.08 0.00 -0.02 6 1 0.00 -0.02 -0.09 0.05 -0.08 0.13 0.14 -0.26 0.29 7 1 -0.03 -0.01 0.04 0.12 0.07 -0.07 0.30 0.26 -0.22 8 6 -0.03 -0.03 0.02 -0.03 -0.01 -0.05 0.02 0.01 0.00 9 1 0.02 -0.01 0.07 0.32 0.07 0.29 -0.13 0.01 -0.11 10 6 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 11 1 0.17 0.06 0.09 0.40 0.08 0.26 -0.05 -0.04 -0.04 12 6 -0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.08 0.00 -0.02 13 1 0.00 -0.02 0.09 0.05 0.08 0.13 0.14 0.26 0.29 14 1 0.03 -0.01 -0.04 0.12 -0.07 -0.07 0.30 -0.26 -0.22 15 6 -0.04 0.23 -0.24 -0.02 0.01 -0.02 0.01 -0.01 0.02 16 6 0.04 0.23 0.24 -0.02 -0.01 -0.02 0.01 0.01 0.02 17 1 -0.24 0.22 -0.35 -0.09 0.01 -0.06 0.22 0.04 0.17 18 6 0.26 -0.05 0.10 0.00 0.00 0.01 -0.01 0.00 -0.01 19 1 0.24 0.22 0.35 -0.09 -0.01 -0.06 0.22 -0.04 0.17 20 6 -0.26 -0.05 -0.10 0.00 0.00 0.01 -0.01 0.00 -0.01 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 870.0919 901.6755 973.6206 Red. masses -- 1.4628 1.1450 1.7065 Frc consts -- 0.6525 0.5485 0.9531 IR Inten -- 2.0451 12.7892 3.1171 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.02 0.05 0.01 0.04 -0.03 -0.04 -0.13 2 1 -0.05 -0.01 -0.14 -0.29 0.06 -0.26 0.39 -0.06 0.23 3 6 0.03 0.07 0.01 0.01 -0.02 0.00 -0.01 0.07 -0.01 4 1 -0.52 0.18 -0.29 0.26 -0.06 0.09 0.16 0.02 0.15 5 6 0.03 -0.02 0.05 -0.01 -0.01 0.00 0.02 -0.03 0.08 6 1 -0.03 -0.02 -0.12 0.03 -0.07 0.05 -0.02 -0.03 -0.04 7 1 -0.14 -0.03 0.19 0.05 0.07 -0.01 -0.11 -0.02 0.18 8 6 -0.08 -0.04 0.02 0.05 -0.01 0.04 0.03 -0.04 0.13 9 1 0.05 -0.01 0.14 -0.29 -0.06 -0.26 -0.39 -0.06 -0.23 10 6 -0.03 0.07 -0.01 0.01 0.02 0.00 0.01 0.07 0.01 11 1 0.52 0.18 0.29 0.26 0.06 0.09 -0.16 0.02 -0.15 12 6 -0.03 -0.02 -0.05 -0.01 0.01 0.00 -0.02 -0.03 -0.08 13 1 0.03 -0.02 0.12 0.03 0.07 0.05 0.02 -0.03 0.04 14 1 0.14 -0.03 -0.19 0.05 -0.07 -0.01 0.11 -0.02 -0.18 15 6 0.00 -0.04 0.01 0.00 0.02 -0.01 -0.04 0.00 -0.02 16 6 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.04 0.00 0.02 17 1 -0.02 -0.05 -0.01 -0.38 -0.09 -0.30 0.30 0.10 0.25 18 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 19 1 0.02 -0.05 0.01 -0.38 0.09 -0.30 -0.30 0.10 -0.25 20 6 0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 978.0983 988.8170 995.2657 Red. masses -- 1.3274 1.4931 1.7865 Frc consts -- 0.7482 0.8601 1.0426 IR Inten -- 1.3661 0.8944 0.0169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.04 0.05 -0.04 0.06 0.07 2 1 0.21 -0.01 0.14 -0.34 0.01 -0.34 -0.03 0.10 0.03 3 6 0.07 -0.04 0.03 -0.02 0.05 -0.02 0.01 -0.12 0.00 4 1 -0.35 0.05 -0.26 0.27 -0.01 0.16 -0.20 -0.06 -0.20 5 6 -0.03 -0.03 0.03 -0.02 -0.01 0.02 0.06 0.04 -0.02 6 1 0.04 -0.18 0.05 0.00 -0.03 0.06 -0.01 0.09 -0.16 7 1 0.03 0.16 0.06 0.02 -0.03 -0.02 -0.09 0.12 0.14 8 6 -0.02 0.00 -0.05 -0.11 -0.04 -0.05 0.04 0.06 -0.07 9 1 0.21 0.01 0.14 0.34 0.01 0.34 0.03 0.10 -0.03 10 6 0.07 0.04 0.03 0.02 0.05 0.02 -0.01 -0.12 0.00 11 1 -0.35 -0.05 -0.26 -0.27 -0.01 -0.16 0.20 -0.06 0.20 12 6 -0.03 0.03 0.03 0.02 -0.01 -0.02 -0.06 0.04 0.02 13 1 0.04 0.18 0.05 0.00 -0.03 -0.06 0.01 0.09 0.16 14 1 0.03 -0.16 0.06 -0.02 -0.03 0.02 0.09 0.12 -0.14 15 6 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.07 -0.02 -0.04 16 6 0.01 0.00 0.03 0.04 0.00 0.01 0.07 -0.02 0.04 17 1 -0.27 -0.17 -0.25 0.25 0.13 0.25 0.38 0.17 0.35 18 6 -0.01 0.00 -0.02 0.02 0.00 0.00 0.02 0.00 0.00 19 1 -0.27 0.17 -0.25 -0.25 0.13 -0.25 -0.38 0.17 -0.35 20 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.02 0.00 0.00 21 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 23 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1062.4536 1063.5693 1067.0484 Red. masses -- 1.6563 2.0978 2.1362 Frc consts -- 1.1016 1.3981 1.4331 IR Inten -- 0.0719 2.6441 21.6470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.03 2 1 -0.11 -0.14 0.07 -0.06 -0.16 0.09 0.08 0.07 -0.02 3 6 -0.07 0.03 -0.03 0.01 0.06 0.08 0.02 -0.01 0.01 4 1 0.16 -0.03 0.17 -0.30 0.08 0.41 -0.07 0.01 -0.07 5 6 0.13 0.00 -0.02 0.03 0.15 -0.12 -0.04 0.00 0.01 6 1 0.02 -0.10 -0.44 0.02 0.18 -0.08 -0.01 0.05 0.16 7 1 -0.21 -0.05 0.24 0.04 0.19 -0.08 0.06 0.02 -0.06 8 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.03 9 1 0.11 -0.14 -0.07 -0.06 0.16 0.09 -0.08 0.07 0.02 10 6 0.07 0.03 0.03 0.01 -0.06 0.08 -0.02 -0.01 -0.01 11 1 -0.16 -0.03 -0.17 -0.30 -0.08 0.41 0.07 0.01 0.07 12 6 -0.13 0.00 0.02 0.03 -0.15 -0.12 0.04 0.00 -0.01 13 1 -0.01 -0.10 0.44 0.02 -0.18 -0.08 0.01 0.05 -0.16 14 1 0.21 -0.05 -0.24 0.04 -0.19 -0.08 -0.06 0.02 0.06 15 6 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 16 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 17 1 -0.26 0.05 -0.05 -0.11 -0.15 -0.15 -0.45 0.38 0.23 18 6 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.04 -0.03 -0.05 19 1 0.26 0.05 0.05 -0.12 0.15 -0.15 0.45 0.38 -0.23 20 6 0.00 -0.01 0.03 0.00 0.00 -0.01 -0.04 -0.03 0.05 21 8 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.18 0.00 22 8 0.00 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.07 0.00 23 8 0.00 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.4688 1098.8592 1101.4116 Red. masses -- 1.3684 3.2958 1.6724 Frc consts -- 0.9675 2.3447 1.1954 IR Inten -- 1.6891 4.8120 6.4696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.05 0.00 -0.02 2 1 0.02 -0.01 0.01 0.00 -0.02 0.01 0.15 0.36 -0.20 3 6 0.01 -0.01 0.02 0.00 -0.01 0.01 -0.06 -0.08 -0.08 4 1 -0.12 0.01 0.04 -0.05 0.00 0.04 0.14 -0.11 -0.03 5 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 0.01 0.10 6 1 0.02 -0.03 -0.03 0.00 0.01 0.01 -0.08 0.27 0.13 7 1 0.00 0.11 0.05 0.00 0.02 0.01 -0.12 0.17 0.27 8 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.05 0.00 0.02 9 1 0.02 0.01 0.01 0.00 0.02 0.01 -0.15 0.36 0.20 10 6 0.01 0.01 0.02 0.00 0.01 0.01 0.06 -0.08 0.08 11 1 -0.12 -0.01 0.04 -0.05 0.00 0.04 -0.14 -0.11 0.03 12 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.10 13 1 0.02 0.03 -0.03 0.00 -0.01 0.01 0.08 0.27 -0.13 14 1 0.00 -0.11 0.05 0.00 -0.02 0.01 0.12 0.17 -0.27 15 6 0.08 0.02 -0.06 0.16 0.00 -0.14 0.03 0.01 0.01 16 6 0.08 -0.02 -0.06 0.16 0.00 -0.14 -0.03 0.01 -0.01 17 1 -0.31 0.56 0.20 0.40 -0.36 -0.33 -0.12 -0.07 -0.13 18 6 -0.03 0.01 0.01 0.00 0.05 0.03 0.00 0.00 0.00 19 1 -0.31 -0.56 0.20 0.40 0.36 -0.33 0.12 -0.07 0.13 20 6 -0.03 -0.01 0.01 0.00 -0.05 0.03 0.00 0.00 0.00 21 8 -0.01 0.00 0.01 -0.19 0.00 0.14 0.00 -0.02 0.00 22 8 -0.02 0.05 0.01 -0.05 0.09 0.03 0.00 0.01 0.00 23 8 -0.02 -0.05 0.01 -0.05 -0.09 0.03 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1161.8263 1168.0520 1184.1071 Red. masses -- 1.1764 1.1544 1.2420 Frc consts -- 0.9356 0.9280 1.0260 IR Inten -- 3.2316 3.5306 0.7711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.03 0.03 2 1 -0.02 0.02 0.04 -0.01 -0.03 0.01 -0.20 -0.39 0.21 3 6 -0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.05 0.04 4 1 0.13 0.02 -0.09 0.06 0.00 -0.11 0.21 0.06 -0.40 5 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 6 1 0.10 -0.35 -0.30 0.07 -0.42 -0.08 -0.02 0.10 0.00 7 1 -0.09 0.38 0.29 -0.02 0.51 0.18 0.06 -0.11 -0.13 8 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.03 0.03 9 1 -0.02 -0.02 0.04 0.01 -0.03 -0.01 -0.20 0.39 0.21 10 6 -0.03 -0.04 0.00 0.01 0.00 0.01 0.02 -0.05 0.04 11 1 0.13 -0.02 -0.09 -0.06 0.00 0.11 0.21 -0.06 -0.40 12 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 13 1 0.10 0.35 -0.30 -0.07 -0.42 0.08 -0.02 -0.10 0.00 14 1 -0.09 -0.38 0.28 0.02 0.51 -0.18 0.06 0.11 -0.13 15 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 16 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 17 1 0.09 -0.03 0.02 -0.03 0.00 -0.01 -0.07 0.02 -0.02 18 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.09 0.03 0.02 0.03 0.00 0.01 -0.07 -0.02 -0.02 20 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1198.1802 1202.8764 1208.5032 Red. masses -- 2.6591 1.4475 1.2650 Frc consts -- 2.2492 1.2340 1.0885 IR Inten -- 179.2989 0.4284 56.4571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.07 0.06 0.04 0.00 0.01 0.01 2 1 -0.10 -0.23 0.08 0.21 0.57 -0.11 0.11 0.29 -0.10 3 6 0.00 0.01 -0.02 0.03 0.08 0.03 -0.02 -0.01 0.01 4 1 0.26 0.00 -0.39 0.09 0.10 -0.20 -0.29 -0.01 0.47 5 6 0.01 0.01 0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 6 1 -0.02 0.12 0.03 -0.02 0.09 -0.01 0.04 -0.20 -0.07 7 1 -0.01 0.07 0.05 0.07 -0.09 -0.14 0.00 -0.01 -0.01 8 6 0.00 -0.01 0.00 -0.07 -0.06 0.04 0.00 0.01 -0.01 9 1 0.09 -0.23 -0.08 0.21 -0.57 -0.11 -0.11 0.29 0.10 10 6 0.00 0.01 0.02 0.03 -0.08 0.03 0.02 -0.01 -0.01 11 1 -0.26 0.00 0.39 0.09 -0.10 -0.20 0.29 -0.01 -0.47 12 6 -0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 13 1 0.02 0.12 -0.03 -0.02 -0.09 -0.01 -0.04 -0.20 0.07 14 1 0.01 0.07 -0.05 0.07 0.09 -0.14 0.00 -0.01 0.01 15 6 0.02 0.03 -0.03 0.02 -0.01 0.00 0.00 0.02 -0.01 16 6 -0.02 0.03 0.03 0.02 0.01 0.00 0.00 0.02 0.01 17 1 0.23 -0.23 -0.14 -0.05 0.01 -0.02 0.11 -0.10 -0.05 18 6 -0.10 -0.13 0.10 0.00 0.00 0.00 -0.04 -0.05 0.03 19 1 -0.23 -0.23 0.14 -0.05 -0.01 -0.02 -0.11 -0.10 0.05 20 6 0.10 -0.13 -0.10 0.00 0.00 0.00 0.04 -0.05 -0.03 21 8 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.08 0.00 22 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1245.8682 1301.6724 1337.3515 Red. masses -- 1.1041 2.5680 1.3149 Frc consts -- 1.0097 2.5636 1.3856 IR Inten -- 2.9314 0.3877 0.0045 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.06 0.02 2 1 0.02 0.02 -0.03 -0.02 -0.05 0.02 0.18 0.39 -0.14 3 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 4 1 0.12 -0.02 -0.21 -0.02 0.00 -0.01 0.20 0.02 -0.32 5 6 0.00 0.05 0.01 0.00 0.00 0.00 0.01 0.05 0.01 6 1 -0.06 0.40 0.29 -0.01 0.04 0.02 0.06 -0.23 -0.16 7 1 -0.08 0.36 0.23 0.02 0.02 -0.01 0.02 -0.22 -0.12 8 6 0.02 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.06 -0.02 9 1 0.02 -0.02 -0.03 0.02 -0.05 -0.02 -0.18 0.39 0.14 10 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 11 1 0.12 0.02 -0.21 0.02 0.00 0.01 -0.20 0.02 0.32 12 6 0.00 -0.05 0.01 0.00 0.00 0.00 -0.01 0.05 -0.01 13 1 -0.06 -0.40 0.29 0.01 0.04 -0.02 -0.06 -0.23 0.16 14 1 -0.08 -0.36 0.23 -0.02 0.02 0.01 -0.02 -0.22 0.12 15 6 -0.01 0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 16 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 17 1 0.04 0.01 0.02 0.23 -0.57 -0.21 0.02 -0.02 0.00 18 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 19 1 0.04 -0.01 0.02 -0.23 -0.57 0.21 -0.02 -0.02 0.00 20 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.04 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.04 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1389.5729 1403.0005 1411.6898 Red. masses -- 8.1628 1.1168 3.4285 Frc consts -- 9.2865 1.2952 4.0256 IR Inten -- 208.2403 5.4338 1.8787 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.04 -0.01 2 1 0.00 0.00 -0.01 -0.03 -0.06 0.02 -0.03 -0.10 -0.01 3 6 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 4 1 -0.02 0.00 0.02 0.00 -0.02 -0.01 0.15 -0.07 -0.36 5 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 6 1 -0.06 0.04 -0.11 0.22 -0.24 0.40 0.04 -0.26 -0.28 7 1 0.09 0.07 -0.05 -0.35 -0.26 0.18 0.09 -0.17 -0.19 8 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.04 -0.01 9 1 0.00 0.00 -0.01 0.03 -0.06 -0.02 -0.03 0.10 -0.01 10 6 0.00 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 11 1 -0.02 0.00 0.02 0.00 -0.02 0.01 0.15 0.07 -0.36 12 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 13 1 -0.06 -0.04 -0.11 -0.22 -0.24 -0.40 0.04 0.26 -0.28 14 1 0.09 -0.07 -0.05 0.35 -0.25 -0.18 0.09 0.17 -0.19 15 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.01 0.00 17 1 -0.23 0.26 0.21 0.00 -0.01 0.00 0.00 0.01 0.01 18 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.23 -0.26 0.21 0.00 -0.01 0.00 0.00 -0.01 0.01 20 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.26 0.00 0.21 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1416.6345 1444.1040 1504.9122 Red. masses -- 1.1227 2.2975 6.5500 Frc consts -- 1.3274 2.8230 8.7400 IR Inten -- 3.7583 2.5248 94.2901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.03 0.05 -0.02 0.05 0.25 -0.05 2 1 -0.01 0.00 0.01 -0.11 -0.24 0.07 -0.10 -0.03 0.02 3 6 0.00 0.00 0.00 0.02 -0.08 -0.08 0.03 -0.08 0.10 4 1 0.00 0.01 -0.02 -0.05 -0.06 0.03 -0.21 -0.02 0.03 5 6 0.01 0.04 -0.05 -0.06 0.10 0.17 -0.01 0.02 -0.02 6 1 0.22 -0.24 0.40 -0.01 -0.33 -0.32 -0.01 -0.05 -0.06 7 1 -0.35 -0.26 0.18 0.15 -0.27 -0.23 0.06 -0.12 -0.13 8 6 0.00 -0.01 0.01 -0.03 0.05 0.02 0.05 -0.25 -0.05 9 1 -0.01 0.00 0.01 0.11 -0.24 -0.07 -0.10 0.03 0.02 10 6 0.00 0.00 0.00 -0.02 -0.08 0.08 0.03 0.08 0.10 11 1 0.00 -0.01 -0.02 0.05 -0.06 -0.03 -0.21 0.02 0.03 12 6 0.01 -0.04 -0.05 0.06 0.10 -0.17 -0.01 -0.02 -0.02 13 1 0.23 0.24 0.40 0.01 -0.33 0.32 -0.01 0.05 -0.06 14 1 -0.35 0.26 0.18 -0.15 -0.27 0.23 0.06 0.12 -0.13 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.39 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.39 -0.03 17 1 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.37 0.08 -0.07 18 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 19 1 -0.01 -0.01 0.01 0.02 0.00 0.01 0.37 -0.08 -0.07 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 21 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1539.3803 1680.9051 1723.0135 Red. masses -- 4.5323 9.4818 8.5547 Frc consts -- 6.3280 15.7844 14.9635 IR Inten -- 15.2732 13.8709 15.9579 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.23 -0.08 0.16 0.36 -0.14 -0.25 -0.19 0.24 2 1 0.25 0.17 -0.24 -0.01 0.02 -0.06 0.01 0.30 0.04 3 6 -0.15 -0.01 0.24 -0.15 -0.13 0.21 0.26 0.14 -0.31 4 1 0.22 -0.04 -0.31 -0.05 -0.12 0.03 -0.04 0.16 0.12 5 6 0.03 -0.04 -0.09 0.01 0.01 -0.04 -0.03 0.01 0.08 6 1 0.03 -0.12 -0.12 0.00 -0.09 -0.13 0.01 0.05 0.14 7 1 0.00 -0.10 -0.07 0.04 -0.09 -0.09 -0.03 0.01 0.04 8 6 0.08 0.23 -0.08 0.16 -0.36 -0.14 0.25 -0.19 -0.24 9 1 0.25 -0.17 -0.24 -0.01 -0.02 -0.06 -0.01 0.30 -0.04 10 6 -0.15 0.01 0.24 -0.15 0.13 0.21 -0.26 0.14 0.31 11 1 0.22 0.04 -0.31 -0.05 0.12 0.03 0.04 0.16 -0.12 12 6 0.03 0.04 -0.09 0.01 -0.01 -0.04 0.03 0.01 -0.08 13 1 0.03 0.12 -0.12 0.00 0.09 -0.13 -0.01 0.05 -0.14 14 1 0.00 0.10 -0.07 0.04 0.09 -0.09 0.03 0.01 -0.04 15 6 -0.01 0.07 -0.01 -0.01 -0.35 -0.03 -0.01 0.00 -0.01 16 6 -0.01 -0.07 -0.01 -0.01 0.35 -0.03 0.01 0.00 0.01 17 1 0.04 0.01 -0.03 -0.11 -0.07 0.18 -0.01 0.00 0.00 18 6 0.00 -0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.00 19 1 0.04 -0.01 -0.03 -0.11 0.07 0.18 0.01 0.00 0.00 20 6 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.6233 2178.1219 2979.0714 Red. masses -- 13.1599 12.8609 1.0867 Frc consts -- 34.1810 35.9490 5.6820 IR Inten -- 640.2337 177.5442 0.0829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 6 1 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.39 -0.16 0.13 7 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.33 0.18 -0.39 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 13 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.40 -0.16 -0.13 14 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 0.18 0.39 15 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 17 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 18 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 19 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 20 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.15 -0.34 -0.11 0.13 -0.31 -0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 0.11 0.13 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3001.7397 3071.4942 3072.6973 Red. masses -- 1.0936 1.0482 1.0517 Frc consts -- 5.8056 5.8261 5.8504 IR Inten -- 16.3583 11.1937 4.5667 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.02 -0.03 0.04 6 1 0.38 0.16 -0.13 0.43 0.16 -0.11 0.57 0.20 -0.15 7 1 0.35 -0.19 0.40 -0.25 0.11 -0.25 -0.34 0.15 -0.34 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.06 0.00 -0.02 -0.02 0.02 0.04 0.01 -0.02 -0.03 13 1 0.38 -0.16 -0.13 0.57 -0.21 -0.15 -0.42 0.15 0.11 14 1 0.34 0.19 0.40 -0.33 -0.15 -0.33 0.26 0.12 0.26 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1514 3166.3486 3186.2456 Red. masses -- 1.0788 1.0778 1.0777 Frc consts -- 6.3675 6.3666 6.4460 IR Inten -- 58.3819 6.1682 28.8080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 -0.03 -0.04 2 1 0.06 -0.06 -0.08 0.08 -0.08 -0.11 -0.38 0.34 0.47 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 4 1 0.11 0.67 0.07 0.11 0.68 0.07 0.02 0.12 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.03 0.04 9 1 -0.07 -0.06 0.08 0.08 0.08 -0.10 0.38 0.35 -0.47 10 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 11 1 -0.11 0.69 -0.07 0.11 -0.67 0.07 -0.02 0.12 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.1347 3228.1305 3234.5371 Red. masses -- 1.0862 1.0809 1.0883 Frc consts -- 6.5377 6.6367 6.7083 IR Inten -- 58.6220 53.7621 81.6166 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.37 0.34 0.47 0.00 0.00 0.00 0.01 -0.01 -0.01 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 0.15 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.37 -0.34 0.46 0.00 0.00 0.00 0.01 0.01 -0.01 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.15 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 16 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 17 1 0.01 0.01 -0.02 -0.26 -0.43 0.51 0.25 0.42 -0.50 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 -0.02 0.25 -0.42 -0.50 0.26 -0.43 -0.51 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1483.217732044.879742666.68514 X 1.00000 -0.00001 -0.00309 Y 0.00001 1.00000 0.00000 Z 0.00309 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05840 0.04236 0.03248 Rotational constants (GHZ): 1.21677 0.88257 0.67677 1 imaginary frequencies ignored. Zero-point vibrational energy 487006.5 (Joules/Mol) 116.39735 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.94 163.64 191.74 240.32 328.20 (Kelvin) 330.05 377.06 516.56 560.11 659.97 717.69 791.29 833.64 863.14 969.44 1004.21 1072.34 1109.66 1140.92 1184.20 1251.87 1297.31 1400.82 1407.26 1422.69 1431.96 1528.63 1530.24 1535.24 1576.13 1581.01 1584.68 1671.61 1680.56 1703.66 1723.91 1730.67 1738.76 1792.52 1872.81 1924.15 1999.28 2018.60 2031.10 2038.22 2077.74 2165.23 2214.82 2418.44 2479.03 3020.89 3133.83 4286.21 4318.83 4419.19 4420.92 4553.94 4555.66 4584.29 4598.52 4644.55 4653.77 Zero-point correction= 0.185491 (Hartree/Particle) Thermal correction to Energy= 0.195525 Thermal correction to Enthalpy= 0.196469 Thermal correction to Gibbs Free Energy= 0.149508 Sum of electronic and zero-point Energies= 0.134503 Sum of electronic and thermal Energies= 0.144538 Sum of electronic and thermal Enthalpies= 0.145482 Sum of electronic and thermal Free Energies= 0.098520 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.694 39.213 98.839 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.471 Vibrational 120.917 33.251 26.931 Vibration 1 0.595 1.977 4.790 Vibration 2 0.607 1.938 3.204 Vibration 3 0.613 1.920 2.898 Vibration 4 0.624 1.883 2.469 Vibration 5 0.651 1.798 1.894 Vibration 6 0.652 1.796 1.884 Vibration 7 0.669 1.742 1.648 Vibration 8 0.734 1.557 1.126 Vibration 9 0.757 1.493 1.003 Vibration 10 0.817 1.342 0.770 Vibration 11 0.854 1.253 0.661 Vibration 12 0.905 1.140 0.544 Vibration 13 0.936 1.076 0.486 Vibration 14 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.170335D-68 -68.768696 -158.345775 Total V=0 0.355673D+17 16.551051 38.110203 Vib (Bot) 0.179151D-82 -82.746781 -190.531504 Vib (Bot) 1 0.407759D+01 0.610404 1.405507 Vib (Bot) 2 0.179934D+01 0.255112 0.587417 Vib (Bot) 3 0.152850D+01 0.184266 0.424288 Vib (Bot) 4 0.120769D+01 0.081954 0.188705 Vib (Bot) 5 0.864142D+00 -0.063415 -0.146018 Vib (Bot) 6 0.858824D+00 -0.066096 -0.152191 Vib (Bot) 7 0.740379D+00 -0.130546 -0.300594 Vib (Bot) 8 0.510845D+00 -0.291711 -0.671689 Vib (Bot) 9 0.461403D+00 -0.335920 -0.773484 Vib (Bot) 10 0.371203D+00 -0.430388 -0.991005 Vib (Bot) 11 0.329830D+00 -0.481710 -1.109179 Vib (Bot) 12 0.285353D+00 -0.544618 -1.254029 Vib (Bot) 13 0.263149D+00 -0.579798 -1.335033 Vib (Bot) 14 0.248923D+00 -0.603935 -1.390611 Vib (V=0) 0.374082D+03 2.572966 5.924474 Vib (V=0) 1 0.460814D+01 0.663525 1.527823 Vib (V=0) 2 0.236751D+01 0.374293 0.861840 Vib (V=0) 3 0.210820D+01 0.323912 0.745836 Vib (V=0) 4 0.180710D+01 0.256982 0.591722 Vib (V=0) 5 0.149837D+01 0.175619 0.404378 Vib (V=0) 6 0.149377D+01 0.174284 0.401303 Vib (V=0) 7 0.139340D+01 0.144075 0.331746 Vib (V=0) 8 0.121482D+01 0.084511 0.194593 Vib (V=0) 9 0.118036D+01 0.072015 0.165821 Vib (V=0) 10 0.112273D+01 0.050275 0.115763 Vib (V=0) 11 0.109899D+01 0.040993 0.094390 Vib (V=0) 12 0.107570D+01 0.031690 0.072968 Vib (V=0) 13 0.106502D+01 0.027358 0.062994 Vib (V=0) 14 0.105854D+01 0.024706 0.056887 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101805D+07 6.007769 13.833398 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034878 0.000012853 -0.000003179 2 1 -0.000005049 -0.000005197 -0.000000605 3 6 0.001508976 -0.009351693 0.000757982 4 1 0.000002340 0.000006251 0.000006891 5 6 0.000022414 0.000014406 0.000028065 6 1 -0.000008395 -0.000018587 -0.000005039 7 1 -0.000004429 -0.000006678 -0.000001983 8 6 -0.000028324 0.000004118 -0.000033116 9 1 0.000009443 -0.000005050 0.000002418 10 6 -0.003446913 -0.008644163 -0.001813713 11 1 -0.000002536 0.000003006 -0.000001266 12 6 -0.000017021 0.000027713 -0.000052802 13 1 -0.000016959 -0.000036128 0.000051011 14 1 0.000009016 -0.000008906 0.000012553 15 6 0.003468787 0.008624910 0.001866388 16 6 -0.001530841 0.009327401 -0.000807804 17 1 -0.000003674 -0.000003804 0.000003288 18 6 0.000015741 0.000010122 -0.000018805 19 1 -0.000014218 0.000005860 0.000014526 20 6 0.000026314 0.000016644 0.000029362 21 8 0.000012739 0.000009542 -0.000014871 22 8 -0.000000384 0.000014093 0.000000128 23 8 -0.000031904 0.000003288 -0.000019431 ------------------------------------------------------------------- Cartesian Forces: Max 0.009351693 RMS 0.002284537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008619817 RMS 0.001107521 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00199 0.00654 0.00847 0.01043 0.01167 Eigenvalues --- 0.01358 0.01588 0.01829 0.02042 0.02156 Eigenvalues --- 0.02539 0.02988 0.03162 0.03205 0.03558 Eigenvalues --- 0.03835 0.04294 0.04366 0.04830 0.06198 Eigenvalues --- 0.06467 0.08258 0.08406 0.08677 0.09067 Eigenvalues --- 0.10112 0.10439 0.10609 0.11197 0.11292 Eigenvalues --- 0.13076 0.15262 0.15777 0.17773 0.18706 Eigenvalues --- 0.22466 0.24975 0.28864 0.31286 0.31542 Eigenvalues --- 0.32093 0.32182 0.34627 0.35075 0.35397 Eigenvalues --- 0.36261 0.36595 0.37151 0.38283 0.39265 Eigenvalues --- 0.39411 0.41671 0.42963 0.43728 0.49837 Eigenvalues --- 0.51212 0.59943 0.66998 0.71914 1.17464 Eigenvalues --- 1.186761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 63.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030483 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 R2 2.61467 -0.00006 0.00000 -0.00003 -0.00003 2.61464 R3 2.65936 0.00007 0.00000 0.00003 0.00003 2.65940 R4 2.08312 0.00001 0.00000 0.00002 0.00002 2.08314 R5 2.81378 0.00071 0.00000 -0.00007 -0.00007 2.81371 R6 4.15740 0.00779 0.00000 0.00000 0.00000 4.15740 R7 4.55558 0.00192 0.00000 -0.00003 -0.00003 4.55555 R8 2.12402 -0.00008 0.00000 -0.00005 -0.00005 2.12397 R9 2.12872 0.00001 0.00000 0.00003 0.00003 2.12875 R10 2.87563 0.00046 0.00000 0.00007 0.00007 2.87569 R11 4.54214 -0.00024 0.00000 0.00127 0.00127 4.54342 R12 2.07798 -0.00001 0.00000 -0.00002 -0.00002 2.07796 R13 2.61467 0.00006 0.00000 -0.00003 -0.00003 2.61464 R14 2.08312 0.00000 0.00000 0.00001 0.00001 2.08314 R15 2.81374 -0.00008 0.00000 -0.00003 -0.00003 2.81371 R16 4.15740 0.00862 0.00000 0.00000 0.00000 4.15740 R17 2.12418 0.00100 0.00000 -0.00021 -0.00021 2.12397 R18 2.12875 0.00000 0.00000 0.00001 0.00001 2.12875 R19 4.54174 0.00068 0.00000 0.00167 0.00167 4.54341 R20 2.64313 -0.00026 0.00000 0.00000 0.00000 2.64313 R21 2.06371 0.00000 0.00000 0.00001 0.00001 2.06372 R22 2.81441 -0.00047 0.00000 0.00009 0.00009 2.81450 R23 2.06368 -0.00078 0.00000 0.00004 0.00004 2.06372 R24 2.81452 -0.00022 0.00000 -0.00002 -0.00002 2.81450 R25 2.66445 -0.00003 0.00000 -0.00004 -0.00004 2.66442 R26 2.30576 0.00000 0.00000 0.00000 0.00000 2.30576 R27 2.66437 -0.00038 0.00000 0.00005 0.00005 2.66442 R28 2.30579 -0.00003 0.00000 -0.00003 -0.00003 2.30576 A1 2.11303 -0.00002 0.00000 0.00006 0.00006 2.11309 A2 2.09137 -0.00001 0.00000 -0.00004 -0.00004 2.09133 A3 2.06460 0.00004 0.00000 0.00000 0.00000 2.06460 A4 2.10803 0.00006 0.00000 -0.00005 -0.00005 2.10798 A5 2.10010 -0.00019 0.00000 0.00001 0.00001 2.10011 A6 2.01974 0.00013 0.00000 0.00006 0.00006 2.01980 A7 1.92618 0.00009 0.00000 0.00014 0.00014 1.92631 A8 1.86957 -0.00006 0.00000 -0.00001 -0.00001 1.86956 A9 1.98454 0.00009 0.00000 -0.00003 -0.00003 1.98451 A10 1.85336 -0.00005 0.00000 0.00000 0.00000 1.85336 A11 1.92060 -0.00006 0.00000 0.00000 0.00000 1.92060 A12 1.90417 -0.00001 0.00000 -0.00010 -0.00010 1.90407 A13 2.09139 -0.00009 0.00000 -0.00007 -0.00007 2.09133 A14 2.06465 0.00016 0.00000 -0.00005 -0.00005 2.06460 A15 2.11298 -0.00006 0.00000 0.00011 0.00011 2.11309 A16 2.10798 -0.00007 0.00000 0.00000 0.00000 2.10798 A17 2.10015 0.00015 0.00000 -0.00003 -0.00003 2.10011 A18 2.01979 -0.00007 0.00000 0.00001 0.00001 2.01980 A19 1.98453 -0.00017 0.00000 -0.00002 -0.00002 1.98451 A20 1.92049 0.00045 0.00000 0.00010 0.00010 1.92060 A21 1.90425 0.00007 0.00000 -0.00018 -0.00018 1.90407 A22 1.92643 0.00010 0.00000 -0.00011 -0.00011 1.92631 A23 1.86954 -0.00025 0.00000 0.00001 0.00001 1.86956 A24 1.85315 -0.00024 0.00000 0.00020 0.00020 1.85336 A25 1.87172 0.00198 0.00000 0.00000 0.00000 1.87172 A26 2.21554 0.00010 0.00000 -0.00001 -0.00001 2.21553 A27 1.87077 -0.00014 0.00000 -0.00005 -0.00005 1.87072 A28 2.10675 0.00027 0.00000 -0.00003 -0.00003 2.10672 A29 2.21576 0.00022 0.00000 -0.00023 -0.00023 2.21553 A30 1.87068 0.00021 0.00000 0.00004 0.00004 1.87072 A31 2.10663 -0.00014 0.00000 0.00009 0.00009 2.10673 A32 1.62235 -0.00075 0.00000 -0.00054 -0.00054 1.62182 A33 1.53472 0.00002 0.00000 0.00034 0.00034 1.53505 A34 1.55617 0.00063 0.00000 0.00046 0.00046 1.55662 A35 1.90070 0.00007 0.00000 0.00002 0.00002 1.90072 A36 2.35435 0.00020 0.00000 -0.00004 -0.00004 2.35431 A37 2.02809 -0.00027 0.00000 0.00002 0.00002 2.02811 A38 1.90073 -0.00016 0.00000 0.00000 0.00000 1.90072 A39 2.35418 0.00010 0.00000 0.00013 0.00013 2.35431 A40 2.02824 0.00006 0.00000 -0.00013 -0.00013 2.02811 A41 1.88182 0.00002 0.00000 -0.00001 -0.00001 1.88181 D1 -0.01977 0.00005 0.00000 -0.00024 -0.00024 -0.02000 D2 2.75573 0.00005 0.00000 -0.00016 -0.00016 2.75557 D3 2.94133 0.00010 0.00000 -0.00012 -0.00012 2.94121 D4 -0.56636 0.00011 0.00000 -0.00004 -0.00004 -0.56640 D5 -0.00007 0.00004 0.00000 0.00006 0.00006 0.00000 D6 2.96345 0.00007 0.00000 0.00008 0.00008 2.96353 D7 -2.96347 -0.00002 0.00000 -0.00006 -0.00006 -2.96353 D8 0.00005 0.00002 0.00000 -0.00005 -0.00005 0.00000 D9 2.71008 0.00008 0.00000 0.00005 0.00005 2.71014 D10 -1.56280 0.00003 0.00000 0.00012 0.00012 -1.56268 D11 0.54224 0.00003 0.00000 -0.00003 -0.00003 0.54221 D12 -0.77988 0.00008 0.00000 0.00010 0.00010 -0.77978 D13 1.23042 0.00003 0.00000 0.00017 0.00017 1.23059 D14 -2.94773 0.00003 0.00000 0.00002 0.00002 -2.94771 D15 -0.00016 -0.00021 0.00000 0.00016 0.00016 -0.00001 D16 2.17093 0.00016 0.00000 0.00007 0.00007 2.17100 D17 -2.08566 0.00016 0.00000 0.00028 0.00028 -2.08538 D18 -2.17102 -0.00034 0.00000 0.00000 0.00000 -2.17102 D19 0.00008 0.00002 0.00000 -0.00008 -0.00008 -0.00001 D20 2.02667 0.00003 0.00000 0.00012 0.00012 2.02679 D21 2.08531 -0.00023 0.00000 0.00006 0.00006 2.08537 D22 -2.02678 0.00013 0.00000 -0.00003 -0.00003 -2.02681 D23 -0.00018 0.00014 0.00000 0.00018 0.00018 -0.00001 D24 -2.94132 -0.00002 0.00000 0.00011 0.00011 -2.94121 D25 0.56620 -0.00002 0.00000 0.00019 0.00019 0.56640 D26 0.01990 0.00002 0.00000 0.00010 0.00010 0.02000 D27 -2.75576 0.00002 0.00000 0.00019 0.00019 -2.75557 D28 -0.54195 0.00024 0.00000 -0.00025 -0.00025 -0.54220 D29 -2.70984 -0.00032 0.00000 -0.00029 -0.00029 -2.71013 D30 1.56317 0.00006 0.00000 -0.00048 -0.00048 1.56269 D31 2.94788 0.00024 0.00000 -0.00017 -0.00017 2.94771 D32 0.77999 -0.00032 0.00000 -0.00020 -0.00020 0.77979 D33 -1.23019 0.00006 0.00000 -0.00039 -0.00039 -1.23058 D34 -1.45443 0.00069 0.00000 0.00021 0.00021 -1.45422 D35 0.74983 0.00088 0.00000 0.00018 0.00018 0.75001 D36 2.77030 0.00051 0.00000 0.00025 0.00025 2.77055 D37 -0.06751 0.00063 0.00000 -0.00025 -0.00025 -0.06775 D38 1.83191 0.00073 0.00000 -0.00020 -0.00020 1.83170 D39 -2.42223 0.00043 0.00000 -0.00022 -0.00022 -2.42244 D40 0.00007 0.00045 0.00000 -0.00007 -0.00007 0.00000 D41 -2.69362 -0.00016 0.00000 0.00011 0.00011 -2.69351 D42 2.69380 0.00106 0.00000 -0.00029 -0.00029 2.69351 D43 0.00010 0.00045 0.00000 -0.00011 -0.00011 0.00000 D44 1.55763 -0.00057 0.00000 0.00028 0.00028 1.55791 D45 0.00734 -0.00034 0.00000 0.00011 0.00011 0.00745 D46 -3.12402 -0.00041 0.00000 0.00039 0.00039 -3.12363 D47 -1.99827 -0.00005 0.00000 0.00009 0.00009 -1.99818 D48 2.73463 0.00018 0.00000 -0.00009 -0.00009 2.73454 D49 -0.39674 0.00011 0.00000 0.00020 0.00020 -0.39654 D50 -0.00752 -0.00042 0.00000 0.00007 0.00007 -0.00745 D51 3.12349 0.00022 0.00000 0.00014 0.00014 3.12363 D52 -2.73488 -0.00109 0.00000 0.00034 0.00034 -2.73454 D53 0.39613 -0.00045 0.00000 0.00041 0.00041 0.39654 D54 -1.62498 0.00087 0.00000 0.00039 0.00039 -1.62459 D55 -0.01202 0.00008 0.00000 -0.00006 -0.00006 -0.01208 D56 3.12150 0.00013 0.00000 -0.00029 -0.00029 3.12121 D57 0.01209 0.00020 0.00000 0.00000 0.00000 0.01208 D58 -3.12115 -0.00030 0.00000 -0.00006 -0.00006 -3.12121 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001801 0.001800 NO RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-7.117392D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-1\Freq\RAM1\ZDO\C10H10O3\SCAN-USER-1\17-Feb-2011\0\\ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq\\Title C ard Required\\0,1\C,-0.0008858626,-0.1219622945,-0.1195884505\H,0.0384 224467,-0.2165291698,0.9752413781\C,1.1533070345,0.0479357823,-0.86348 53115\H,2.1376159198,0.1107580796,-0.3712068673\C,1.1752921247,-0.3081 550183,-2.3090979689\H,1.9713067039,0.2778537082,-2.8441619125\H,1.480 9930393,-1.3900669751,-2.3794651448\C,-1.2405612128,0.0490313196,-0.76 33181759\H,-2.164858377,0.0873160665,-0.1688671059\C,-1.2418480994,0.3 782461522,-2.107204899\H,-2.1685069706,0.7046463747,-2.607129044\C,-0. 1651746885,-0.1231707264,-3.005192826\H,-0.0476682231,0.556489776,-3.8 927624127\H,-0.5088868107,-1.1153976315,-3.4130071225\C,-0.4365418422, 2.3811460294,-1.6830881087\C,0.7955708588,2.2111951784,-1.0432951154\H ,-1.3944454301,2.6115690581,-1.2119852886\C,-0.1514408604,2.8154807042 ,-3.0788466729\H,0.9942088662,2.2820124515,0.0282006206\C,1.8559639346 ,2.5387641923,-2.0365335617\O,1.2451426311,2.8899927674,-3.2577730999\ O,-0.8349596617,3.113111458,-4.0447654795\O,3.0754098615,2.5743819591, -2.0140586638\\Version=EM64L-G09RevB.01\State=1-A\HF=-0.0509878\RMSD=6 .164e-10\RMSF=2.285e-03\ZeroPoint=0.185491\Thermal=0.1955253\Dipole=-0 .9403149,-1.153851,1.5041694\DipoleDeriv=-0.0821967,0.6325693,-0.05874 34,0.1577888,-0.2920666,0.042484,0.065928,-0.0822657,-0.0982325,0.0466 307,-0.00105,0.0104979,-0.0003173,0.1731667,-0.0327996,-0.0087655,-0.0 425129,0.1963881,-0.0220826,-0.3435374,0.0374521,-0.1195022,-0.3886644 ,0.1046511,-0.1193826,0.4374102,-0.0743687,0.1659763,-0.0398716,0.0636 094,0.0147452,0.0914021,-0.008196,0.0594235,-0.0353269,0.0581449,-0.11 02545,0.0052314,0.021287,0.0785776,-0.0174116,-0.0267652,0.024497,-0.0 127656,-0.0469361,0.0711151,0.0055129,-0.0288859,-0.0023549,0.0514635, -0.0019111,-0.0346896,-0.0091762,0.0475241,0.0576729,-0.0276668,-0.011 9105,-0.0170637,0.0860752,0.0075025,0.0244385,-0.0075347,0.0282184,-0. 1856436,-0.3162089,0.0108068,-0.1267575,-0.120023,-0.122288,-0.1897132 ,-0.5470632,-0.1670518,0.163612,0.0467545,-0.0763915,0.0363566,0.15927 91,0.0066194,-0.0596908,-0.0022851,0.0932794,-0.1480698,-0.2141348,-0. 058345,-0.0938232,-0.4075249,0.1221334,0.1901394,0.4529039,0.0707313,0 .1577464,0.0294845,0.0689856,-0.0246018,0.087432,-0.0299479,0.0733029, -0.0018195,0.0703561,-0.0476102,0.0182082,-0.0343986,-0.0127706,-0.007 8194,-0.0620619,-0.026436,0.0054406,-0.1192936,0.0281644,0.0098731,-0. 0020267,0.0079462,0.050291,-0.0033266,0.0011736,-0.0149345,0.0917208,0 .0507148,0.0251741,0.0404298,0.0109169,0.0750419,0.0143103,0.0031225,0 .0223499,0.0462239,-0.0074166,0.6112857,-0.026192,0.2336319,0.0859328, 0.1158529,-0.0091296,0.5081514,-0.4125267,-0.4892797,-0.6526395,0.0856 236,-0.1148628,0.3176017,-0.1150987,0.1110439,-0.1992855,-0.1619746,0. 1927141,-0.1033692,-0.0396478,-0.0799383,0.0422576,0.0223399,-0.047099 9,0.0621528,0.0647375,1.5782738,-0.1127773,0.4132336,-0.0842052,0.5900 931,-0.2758002,0.3664921,-0.8300475,1.2819611,0.0712086,-0.0055901,0.0 559279,0.0120111,0.0183676,0.0482172,0.0742615,0.0874649,0.2101076,1.9 013573,0.4322398,0.2821714,-0.0361737,0.5022749,-0.2097933,0.2123216,- 0.5025546,1.0466264,-1.2802957,0.0408183,-0.3030701,0.0659869,-0.34029 52,0.1657099,-0.2964206,0.2139232,-0.8156198,-0.7708915,0.2019248,-0.3 122394,0.137757,-0.4268344,0.1984457,-0.4282309,0.4150375,-0.9418386,- 1.3414976,-0.2422033,-0.138166,-0.0433154,-0.3299413,0.0397007,0.01342 33,0.0827238,-0.4682501\Polar=118.7000606,5.6624673,85.5296443,10.4942 825,-20.9426968,97.605052\HyperPolar=-30.3585982,28.8675808,204.598744 6,984.1865468,16.0219678,-35.4743491,-122.3550029,-15.023262,11.042987 8,71.5328197\PG=C01 [X(C10H10O3)]\NImag=1\\0.75654245,-0.00435379,0.17 697736,-0.02097881,-0.09083485,0.76430839,-0.03793126,-0.00127504,-0.0 0983406,0.05483847,-0.00651237,-0.04392669,0.02291859,-0.00058486,0.02 641809,-0.01030880,0.02347278,-0.31126949,0.01082735,-0.03148069,0.359 19852,-0.33680691,-0.04940737,0.20660376,-0.00390021,0.00125657,0.0108 9626,0.80763959,0.04943879,-0.05604971,0.01782382,-0.00181611,0.009364 46,0.00269934,0.01888540,0.11310097,0.14065068,0.02835965,-0.20344210, 0.02948276,0.00355662,-0.02593919,-0.08329695,0.08196798,0.66216367,-0 .03490583,-0.00295601,-0.00521874,-0.00021396,0.00005999,0.00037959,-0 .25554631,-0.01603723,-0.10712578,0.29595847,-0.00758495,0.00431056,-0 .00199985,0.00007471,-0.00191119,-0.00011060,-0.01225771,-0.03340704,- 0.00564630,0.01751616,0.03015388,0.01480848,0.00035479,0.00762729,0.00 045943,0.00022350,0.00024594,-0.11086971,-0.00781392,-0.09176598,0.120 41058,0.01146527,0.11386400,-0.00485182,0.00479228,0.03585842,-0.00241 485,-0.00126110,0.00092567,-0.06796740,-0.00038423,0.00205871,-0.00167 103,-0.00596885,-0.02499845,0.56314382,-0.01053084,0.00558802,-0.00026 588,-0.00088026,0.00501709,0.00150440,0.00606111,-0.06259026,-0.057643 63,-0.00199199,0.00455883,-0.00481655,0.00028460,0.50155599,0.02807744 ,-0.00446712,-0.04330640,0.00099642,-0.00149540,-0.00028720,-0.0017937 9,-0.04888981,-0.28245943,-0.00874229,-0.00789068,-0.02376631,-0.00208 158,0.00454082,0.60127223,0.00118969,-0.00068688,-0.00022489,0.0000134 3,0.00005523,0.00004692,-0.00181644,-0.00094442,0.01239277,0.00024761, 0.00008699,-0.00029630,-0.15620818,-0.08837482,0.07807779,0.19081139,0 .00004173,0.00007585,-0.00123818,0.00024196,-0.00010481,-0.00013761,0. 00233364,0.00538161,-0.00135620,0.00002577,0.00004828,0.00020478,-0.08 897583,-0.10391132,0.06107873,0.10460417,0.12641027,0.00043918,-0.0004 7606,-0.00329861,0.00054701,-0.00040432,-0.00033455,0.02213683,0.01111 586,-0.02911613,-0.00001239,0.00003085,-0.00069809,0.07900023,0.060174 50,-0.09191876,-0.09303056,-0.06922171,0.11750259,-0.00005747,-0.00008 051,-0.00006448,0.00001934,-0.00001315,0.00000901,0.00318697,0.0053694 4,0.00490933,-0.00001034,0.00000344,-0.00016262,-0.05245231,0.05731095 ,0.00398710,0.00388668,-0.01730573,0.00191058,0.06834732,-0.00159938,- 0.00012783,0.00052246,-0.00004999,0.00016845,0.00000553,0.00569574,-0. 01521614,-0.01798584,-0.00014121,-0.00008473,-0.00019802,0.05964846,-0 .25492308,-0.01155895,-0.00329129,-0.02698326,0.00489099,-0.07347953,0 .30506940,-0.00232430,-0.00071715,-0.00110090,0.00006435,0.00098462,0. 00023492,0.00842412,-0.02843245,-0.01542518,-0.00019091,-0.00008059,-0 .00045338,0.00498551,-0.01498927,-0.03739328,0.00068136,0.01391196,0.0 0317398,-0.00092874,0.01998362,0.04998433,-0.30554667,0.04448513,-0.16 834778,-0.00690211,0.00571726,-0.01151886,-0.10993499,-0.04248409,0.02 633753,-0.00229506,-0.00007222,0.00138709,-0.00134114,0.00451689,-0.00 147928,-0.00020890,-0.00013711,-0.00047138,0.00009360,0.00049036,0.000 70217,0.74873723,0.01761730,-0.07151804,0.01974963,0.00328752,0.004354 92,0.00375037,0.00931020,0.02371939,-0.00999699,-0.00083706,0.00568858 ,-0.00000980,0.00122497,-0.00472173,0.00190341,0.00006388,0.00007787,0 .00035432,-0.00022223,-0.00016634,-0.00083510,-0.04516604,0.18838085,- 0.04277392,0.01638401,-0.15656168,-0.03052663,0.00731348,-0.02180112,- 0.02973446,-0.06394685,0.05438489,0.00111906,0.00322101,-0.00193419,0. 00005817,0.00763856,-0.00403864,-0.00047095,-0.00014288,-0.00048773,0. 00013737,0.00067900,0.00145150,-0.02644326,-0.11183223,0.76069138,-0.0 3773849,0.00327354,0.00895388,-0.00027046,-0.00001842,-0.00026595,-0.0 0193032,0.00125921,-0.00206824,-0.00035707,-0.00033139,0.00036380,0.00 004970,-0.00004278,-0.00009941,0.00000855,-0.00000159,0.00001143,0.000 00499,0.00000494,-0.00002869,-0.23177506,0.00818367,0.12635849,0.27184 193,0.00110412,0.00557936,-0.00273584,0.00000970,-0.00117744,-0.000188 66,0.00221960,0.00646912,-0.00023732,0.00018220,-0.00026803,-0.0001204 5,-0.00017107,-0.00065252,-0.00019175,0.00007962,0.00000701,0.00007178 ,0.00006339,0.00000573,-0.00004199,0.01162103,-0.04404795,-0.00032072, -0.01153007,0.02531369,-0.00998512,0.00132347,0.00781150,-0.00052518,- 0.00016757,0.00023921,-0.00140972,0.00114774,-0.00131863,-0.00023362,- 0.00029755,0.00028638,-0.00015014,-0.00008155,-0.00007423,0.00000580,- 0.00000633,0.00000981,0.00000698,-0.00000137,-0.00003377,0.12635580,-0 .00433822,-0.11729156,-0.14070774,-0.00073387,0.14328907,0.01806641,0. 00968849,-0.04748187,-0.00326343,0.00121491,-0.00116681,-0.01762925,-0 .01988855,0.00717745,-0.00014185,0.00096226,0.00002356,-0.04653819,0.0 1840300,0.01077101,-0.00149410,0.00037079,-0.00109162,-0.00131792,-0.0 0003311,-0.00044300,-0.09081502,0.01641316,-0.03661490,-0.00065713,-0. 00449880,0.02654906,0.57452733,0.08951624,0.00302669,0.01621267,0.0005 8403,0.00672664,0.00066818,-0.02343775,-0.05532998,0.02900627,-0.00109 058,0.00094238,-0.00095126,0.01363909,0.00606053,-0.00048314,-0.000117 77,-0.00048047,-0.00026928,-0.00027855,0.00031068,0.00069593,-0.039906 09,-0.05748120,0.02257701,0.00004428,0.00983823,0.00174062,-0.18316563 ,0.17325966,-0.09610915,0.01625228,-0.05292683,-0.00093105,-0.00101157 ,-0.00024263,0.01611714,0.02961777,-0.02324371,0.00030870,0.00036884,0 .00004201,-0.00039940,-0.00228878,0.01350124,-0.00083762,0.00023802,-0 .00042807,-0.00146431,-0.00014373,-0.00168204,0.04062315,0.09393656,-0 .44798970,0.00835337,0.00371378,-0.02965984,0.02270951,-0.05426470,0.8 3513818,-0.00102707,0.00184745,0.00102786,0.00021252,-0.00011330,0.000 03157,0.00029081,0.00156751,-0.00011239,-0.00001172,-0.00039015,0.0000 0768,-0.00123875,0.00073271,0.00141013,-0.00026285,0.00009156,-0.00017 048,-0.00006097,0.00000204,-0.00017789,0.00030851,0.00301452,-0.006499 92,0.00034494,-0.00070251,-0.00012970,-0.23031882,0.07118446,-0.105979 12,0.26456183,-0.00117143,0.00544577,0.00275368,0.00039458,-0.00033831 ,0.00008366,-0.00072250,0.00080085,-0.00041669,0.00022767,-0.00056380, 0.00016618,-0.00004584,0.00019776,-0.00223243,0.00002800,0.00000590,0. 00001516,0.00054252,-0.00001346,0.00025166,0.00982944,0.00041624,0.009 74095,-0.00043278,-0.00174671,-0.00026383,0.06682382,-0.05682326,0.037 06304,-0.08434177,0.05884874,0.00016108,0.00164400,-0.00295989,-0.0005 6739,-0.00010464,-0.00021304,0.00011021,0.00044796,-0.00024826,0.00001 098,-0.00015509,-0.00001215,0.00144771,-0.00087090,-0.00167680,0.00016 469,-0.00006805,0.00017054,0.00027478,0.00002285,0.00017247,-0.0259457 8,0.01159730,-0.02369359,-0.00013414,-0.00005047,-0.00047782,-0.102390 87,0.03811041,-0.09357047,0.11485656,-0.04290529,0.11656096,-0.0062033 0,-0.00196435,0.00013022,-0.00010157,0.00012940,0.00004990,-0.00382760 ,-0.00242596,-0.02401296,0.00026816,0.00178842,0.00065845,-0.20445196, 0.01847529,-0.06949362,-0.03407231,-0.00251731,-0.00749837,-0.01909527 ,0.01274704,-0.00896714,0.00058892,-0.00099313,0.02687978,0.00041392,0 .00296478,0.00007984,-0.18922892,0.05786021,0.09502996,-0.02761293,0.0 1547567,0.01366902,0.58164144,-0.00867201,-0.00237017,0.00043144,-0.00 002844,-0.00069324,-0.00011257,-0.00249925,0.01034691,-0.00682573,0.00 023474,-0.00001545,-0.00091311,0.01741533,-0.07033188,0.01106067,-0.01 337412,0.00457142,-0.00361286,0.02755010,-0.00839398,0.01130265,0.0036 6643,0.00432539,0.00873623,0.00033405,0.00421342,0.00245406,0.06073648 ,-0.07585281,-0.05074558,0.01249321,0.00009726,-0.00448469,-0.01931312 ,0.50652136,0.00076224,-0.00041054,-0.00152534,-0.00000862,-0.00005923 ,0.00011754,-0.03393791,0.00040370,-0.03349210,0.00048993,-0.00104490, -0.00297040,-0.07050299,0.01174986,-0.10545224,0.00435220,-0.00088958, 0.00640857,-0.00707426,0.00429552,0.00216484,0.03183144,-0.00759678,-0 .04748271,-0.00058843,0.00112040,-0.00231197,0.10135482,-0.04154330,-0 .14797171,-0.00232412,0.00050211,0.00663793,-0.01994827,-0.00177084,0. 57773456,-0.00082431,-0.00012630,-0.00004738,-0.00000353,-0.00010177,- 0.00000690,-0.00163699,0.00065140,-0.00091869,0.00002330,0.00001210,-0 .00038752,-0.00475003,0.01528201,-0.02284507,-0.00101734,0.00035429,-0 .00127515,-0.00163073,0.00021459,-0.00065476,-0.00130866,0.00082093,0. 00235772,0.00010463,0.00020406,0.00047438,-0.00570563,-0.00875538,0.02 184830,-0.00056566,-0.00000094,0.00053748,-0.04216782,-0.01567511,0.02 037327,0.05666207,0.00039178,0.00004298,0.00002895,0.00000902,0.000030 88,0.00000007,-0.00006978,-0.00052339,0.00001040,0.00000487,0.00001457 ,-0.00001631,0.00545654,-0.00104284,0.00910824,0.00021246,0.00058031,0 .00002824,0.00005373,0.00007315,-0.00000446,0.00108542,-0.00022892,-0. 00123172,-0.00006411,-0.00008482,-0.00034902,0.00047586,0.00678738,-0. 00390445,-0.00007428,0.00008942,-0.00002041,-0.01595366,-0.12614862,0. 11507330,0.01621724,0.15333389,0.00003649,0.00014144,0.00016216,-0.000 00467,-0.00002114,-0.00000189,-0.00072594,0.00006977,-0.00024188,-0.00 003753,0.00000905,-0.00012435,-0.01072537,0.01381716,-0.01730113,-0.00 050343,-0.00000464,0.00019715,-0.00084078,-0.00006366,-0.00047464,0.00 195750,-0.00008066,-0.00049391,-0.00004722,-0.00023880,-0.00044562,0.0 1542839,0.00770828,-0.02662494,0.00021811,-0.00010511,0.00007537,0.019 21984,0.11428271,-0.18363166,-0.02464038,-0.13410709,0.22464455,0.0013 3217,0.00050543,-0.00014231,-0.00003041,0.00000721,-0.00000385,-0.0023 8682,0.00013777,0.00033427,0.00002422,-0.00048406,-0.00036540,-0.01938 291,-0.02060691,-0.01763186,-0.00148648,0.00039823,-0.00070445,-0.0011 0645,-0.00012695,-0.00129231,-0.00156937,0.00102661,-0.00059096,0.0000 3551,-0.00076529,-0.00013656,0.00288875,0.01528123,0.01117809,-0.00039 433,0.00011743,0.00014086,-0.05720865,-0.06103313,-0.02384010,0.002350 07,-0.00823548,0.00042146,0.07691999,-0.00106604,-0.00007563,-0.000001 97,0.00000452,0.00001422,-0.00000263,0.00078517,0.00016067,-0.00004358 ,-0.00003567,0.00013187,0.00009775,-0.00656042,0.00092505,-0.00429480, 0.00037311,0.00000088,0.00001028,0.00066776,0.00088920,0.00040413,0.00 066019,-0.00056363,0.00165981,0.00005142,0.00025794,0.00007940,0.00706 297,-0.01676141,-0.01816281,0.00029285,-0.00015293,-0.00004213,-0.0650 4845,-0.22125104,-0.07285102,-0.00925113,-0.02738836,0.00189363,0.0718 8226,0.26474045,-0.00093539,-0.00014266,0.00012197,0.00001558,-0.00007 979,-0.00000685,-0.00045043,0.00083654,-0.00046348,0.00006286,-0.00030 856,-0.00005797,-0.01593877,-0.01276430,-0.00686364,-0.00085412,0.0002 1229,-0.00054626,-0.00060001,-0.00010424,0.00022595,0.00116760,-0.0007 3151,0.00084680,0.00001513,0.00060209,0.00012927,0.00556721,-0.0229125 1,-0.01358317,0.00017731,-0.00009997,-0.00000094,-0.02528410,-0.072641 31,-0.06629070,0.00510278,0.01789909,0.00511025,0.03183591,0.09159804, 0.08172637,-0.07157635,-0.00080296,0.00398255,0.00006152,-0.00243018,- 0.00006357,0.02143727,0.06754284,-0.03052320,0.00086784,-0.00172432,0. 00080079,-0.00013313,-0.00678891,-0.00094037,0.00005793,0.00027962,0.0 0037840,0.00015519,-0.00038554,-0.00103458,0.03579261,-0.02233480,0.06 852409,-0.00080215,-0.00289932,-0.00028462,0.01797505,0.07216445,-0.03 512340,-0.00520712,-0.00745225,-0.00248609,0.00039910,-0.00751155,-0.0 0172846,-0.00020559,0.00070540,0.00041086,0.00067870,-0.00018850,-0.00 058251,0.80659544,-0.05383230,-0.00567172,0.00420524,0.00007239,-0.001 88754,-0.00055046,0.02087172,0.03480464,-0.01566078,0.00062574,-0.0017 2870,0.00056488,0.00041325,-0.00539986,-0.00071289,0.00001215,0.000157 76,0.00021083,-0.00000067,-0.00024257,-0.00056345,0.02730322,-0.030451 47,0.06567166,-0.00057170,-0.00234679,-0.00013484,0.02283717,0.0519685 7,-0.03289506,-0.00396467,-0.00481957,-0.00176314,0.00010877,-0.016481 72,-0.00700203,-0.00033835,0.00010945,0.00050911,0.00163819,-0.0005907 6,-0.00106218,-0.14031961,0.15820006,-0.04509707,0.00580442,0.00021184 ,0.00002021,-0.00173251,0.00068593,0.01576437,0.04544919,-0.01988034,0 .00070798,-0.00195887,0.00052567,0.00013133,-0.00573538,-0.00047690,0. 00003183,0.00030294,0.00028937,0.00007947,-0.00023129,-0.00078622,0.02 083922,-0.00678497,0.03659600,-0.00019714,-0.00172093,-0.00045172,0.01 234522,0.03515999,-0.02573671,-0.00279608,-0.00308487,-0.00085189,0.00 002710,-0.00974484,-0.00281245,-0.00017568,-0.00039290,-0.00028090,0.0 0075866,-0.00059304,-0.00056991,-0.05423223,-0.11331519,0.56335425,0.0 6229271,-0.00154589,-0.00497179,-0.00012944,0.00256947,0.00017602,-0.0 3060484,-0.05490239,0.02498210,-0.00252481,0.00650618,-0.00185148,0.00 054567,0.00836738,0.00211953,-0.00019824,0.00000378,-0.00008971,0.0000 0237,0.00036764,0.00088474,-0.03549647,0.00831939,-0.05330836,0.001030 60,0.00218609,-0.00008211,-0.02693129,-0.06551668,0.02595551,0.0015685 2,0.00181823,0.00054520,0.00090767,0.00709597,0.00119273,0.00027228,-0 .00041028,-0.00022671,-0.00071653,0.00042539,0.00078980,-0.32948099,0. 09662711,-0.12276632,0.64285990,-0.09410209,-0.01707806,0.01466274,-0. 00005314,-0.00318594,0.00011918,0.03390743,0.06889060,-0.03891980,0.00 337754,-0.00780537,0.00215392,0.00191924,-0.01892342,-0.00657957,-0.00 018191,0.00018454,0.00065977,-0.00016723,-0.00040556,-0.00225060,0.034 98917,-0.01986717,0.06081348,-0.00021187,-0.00250328,-0.00062599,0.016 01249,0.05474192,-0.02943555,-0.00159333,-0.00192505,-0.00050198,-0.00 102007,-0.00713708,-0.00167660,-0.00021873,0.00028099,0.00018961,0.000 59302,-0.00041967,-0.00056927,-0.02035331,-0.10337549,-0.02541622,0.05 445056,0.10759454,0.03131343,0.00446229,-0.00327338,0.00001058,0.00113 839,-0.00028612,-0.01200530,-0.03093647,0.00592713,-0.00144583,0.00416 873,-0.00054458,0.00067511,-0.00157726,-0.00051707,0.00017043,-0.00080 461,-0.00036257,-0.00011355,-0.00023236,-0.00007849,-0.01122543,0.0084 5449,-0.02167688,-0.00013838,0.00075615,0.00033253,-0.01107270,-0.0234 0576,0.00855342,0.00035625,-0.00002064,0.00002135,-0.00012179,0.001583 71,0.00021868,0.00009941,-0.00004909,-0.00004762,-0.00017744,0.0001628 2,0.00026278,-0.15159827,0.03930495,-0.13994246,0.10974295,-0.04652990 ,0.77759899,0.00274428,-0.00031880,-0.00000395,0.00000392,0.00012097,- 0.00013890,-0.00145699,-0.00300254,0.00133947,-0.00009528,0.00020888,- 0.00005469,-0.00005376,0.00036314,0.00005597,-0.00001961,-0.00000580,- 0.00002209,-0.00001961,0.00002418,0.00004451,-0.00085197,0.00064747,-0 .00257946,0.00011937,0.00007108,0.00000028,0.00021458,-0.00118919,0.00 179197,0.00012099,-0.00050134,-0.00022703,-0.00016409,0.00009750,-0.00 004534,0.00001018,-0.00002296,0.00001404,0.00006499,-0.00000375,0.0000 0856,-0.25679343,0.05572322,0.11149055,-0.03310714,0.00931164,0.003853 34,0.29573406,0.00990106,0.00045088,-0.00043226,-0.00001992,0.00028122 ,0.00005001,-0.00291273,-0.00865162,0.00385357,-0.00010071,0.00023031, -0.00007410,-0.00002203,0.00099478,0.00014935,0.00000642,-0.00006961,- 0.00007036,-0.00002429,0.00004594,0.00014519,-0.00508685,-0.00204443,- 0.00929186,0.00002144,0.00038235,0.00007856,-0.00287793,-0.02506951,-0 .00050218,-0.00013301,-0.00035506,-0.00050436,-0.00015299,0.00077228,0 .00019314,-0.00000521,-0.00011303,-0.00009030,-0.00005686,-0.00001993, 0.00005810,0.07358435,-0.03043505,-0.02077560,-0.00525375,0.01085773,- 0.00548617,-0.06162474,0.04759074,0.00203088,0.00011634,-0.00015341,-0 .00004468,0.00011673,0.00008783,-0.00072081,-0.00120163,0.00053828,0.0 0002009,0.00003328,0.00000501,-0.00000751,0.00014688,0.00001827,-0.000 00099,0.00000967,-0.00003800,0.00000666,0.00000197,0.00001551,-0.00132 658,0.00087809,-0.00166896,-0.00002163,0.00008544,0.00005657,-0.000432 46,-0.00703966,0.00022506,-0.00029508,-0.00054222,-0.00032147,0.000000 70,0.00014443,-0.00003255,0.00002082,-0.00002469,-0.00003495,-0.000041 91,-0.00001097,0.00001404,0.11446503,-0.02190959,-0.08967019,-0.014740 77,0.00265271,0.00759771,-0.12382952,0.02591218,0.10590291,0.00031398, 0.00172101,-0.00048026,-0.00015450,0.00007186,0.00024389,-0.00032228,0 .00248185,-0.00165752,0.00035906,0.00016029,-0.00014537,0.00004510,0.0 0009864,-0.00004002,0.00009122,0.00103013,-0.00016216,-0.00020766,-0.0 0008990,0.00008226,-0.00275907,-0.00109330,-0.00212387,0.00018574,-0.0 0004010,-0.00012706,-0.00208696,-0.00594762,0.00249232,-0.00027129,-0. 00116524,0.00096606,0.00019529,-0.00008792,-0.00031977,0.00152696,-0.0 0021405,0.00045835,-0.00004452,-0.00009068,0.00005750,-0.06305588,-0.0 0109371,0.03315060,-0.00670265,0.00674624,-0.03521375,-0.00421391,-0.0 0507278,0.02410271,0.75524759,0.00778944,-0.00062046,0.00011114,-0.000 00873,0.00023560,0.00015250,-0.00226099,-0.00583206,0.00320246,0.00010 249,0.00011978,-0.00004643,0.00037381,0.00028694,0.00040960,0.00021961 ,-0.00011727,-0.00013235,0.00002283,0.00002485,0.00005323,-0.00385767, 0.00124794,-0.00663007,-0.00015907,0.00033035,0.00010183,-0.00641115,- 0.01410710,0.00714097,-0.00035881,0.00026127,-0.00018851,0.00063246,-0 .00111005,0.00086269,0.00037780,-0.00493684,-0.00340508,-0.00014140,0. 00001163,-0.00002466,-0.00091824,-0.08336955,0.05601927,0.00391741,0.0 0649719,0.02046796,-0.00145971,0.00400894,-0.00317796,-0.12004482,0.26 030928,0.01106061,-0.00262015,-0.00012985,0.00002462,0.00062975,-0.000 94203,-0.00650442,-0.01313594,0.00669937,-0.00051328,0.00095001,-0.000 38770,0.00017377,0.00199703,-0.00008852,-0.00009966,0.00000519,0.00008 898,-0.00023826,0.00008674,0.00020404,-0.00343705,0.00162348,-0.008720 18,0.00029776,0.00043950,-0.00006561,0.00055655,0.00486412,0.00730438, 0.00075518,-0.00152684,0.00086951,-0.00065802,0.00013658,0.00018202,0. 00053522,-0.00309458,0.00053872,0.00061882,0.00007804,-0.00019442,0.05 824077,0.04206484,-0.22965461,-0.04685070,0.03804988,-0.08039421,0.010 46448,0.00469911,-0.01740906,0.39111221,-0.27869440,1.08090241,-0.0011 9926,-0.00127595,-0.00007646,0.00004192,-0.00003808,0.00001566,0.00145 030,0.00071007,-0.00032547,-0.00016511,0.00068049,0.00011676,-0.000107 30,0.00001775,0.00000714,0.00001391,0.00000322,0.00002052,0.00001220,0 .00000299,0.00001015,0.00058137,-0.00004375,0.00087132,-0.00005127,-0. 00008950,-0.00002535,0.00002600,0.00087573,-0.00073055,-0.00003639,-0. 00008577,-0.00001630,-0.00002876,-0.00009769,-0.00004470,-0.00003373,- 0.00001305,0.00000349,0.00000359,-0.00000555,-0.00000427,-0.00949054,0 .00036020,-0.02942404,-0.04529440,-0.00436949,-0.05117601,0.00015985,0 .00014682,-0.00002522,-0.00509782,-0.00042879,-0.00066587,0.05653809,0 .01039467,-0.00391015,-0.00162282,-0.00000613,0.00040275,0.00005658,-0 .00382219,-0.02523344,-0.00061262,0.00042832,-0.00059069,-0.00028104,0 .00012928,0.00074368,0.00033662,0.00004652,-0.00012383,-0.00006406,-0. 00002741,-0.00002390,0.00006945,-0.00531901,0.00255350,-0.00861157,0.0 0005669,0.00030069,0.00007015,-0.00347919,-0.00913686,0.00395137,0.000 18922,0.00022994,0.00007537,0.00011718,0.00103867,0.00023729,0.0000467 1,-0.00007396,-0.00005396,-0.00009698,0.00005962,0.00011583,0.01332096 ,0.00907875,0.01044165,-0.01534267,-0.01389125,-0.02934780,-0.00070742 ,-0.00185315,-0.00022327,0.00074615,0.00494026,-0.00049162,0.00495316, 0.03377539,0.00024879,-0.00036210,0.00054149,0.00003286,0.00001575,0.0 0011370,0.00024614,-0.00606373,-0.00085416,0.00021569,-0.00001969,0.00 019935,-0.00007576,0.00011777,-0.00006038,0.00002994,-0.00001209,-0.00 002785,0.00003842,-0.00002234,0.00007082,0.00014890,0.00036409,-0.0000 9397,-0.00011818,0.00001371,0.00012348,0.00019643,0.00079023,-0.000459 18,-0.00010027,-0.00009885,-0.00005345,-0.00002643,-0.00008781,-0.0000 5052,0.00000154,0.00000455,-0.00001963,-0.00000359,-0.00001038,-0.0000 2136,-0.01125164,-0.00078314,-0.01423202,-0.05232517,-0.01493960,-0.31 772932,-0.00022459,0.00024742,0.00037725,0.00134943,0.00045533,-0.0017 7882,0.05775826,0.01828373,0.35893541,-0.00747095,0.00107038,0.0011000 8,0.00003522,-0.00031817,0.00035869,0.00420637,-0.00432469,-0.00320101 ,0.00173530,0.00161612,-0.00009485,-0.00054354,-0.00014676,-0.00035909 ,0.00213044,0.00109595,0.00031083,0.00017928,-0.00010491,0.00047483,0. 00399830,-0.00054582,0.00632146,-0.00067096,-0.00039517,0.00027568,0.0 0204049,0.00836448,-0.00530065,-0.00061685,-0.00071059,-0.00006083,-0. 00044185,-0.00155255,-0.00000408,-0.00016187,-0.00056514,-0.00013475,- 0.00001517,0.00003018,-0.00036801,-0.10181713,-0.01312458,0.01377902,- 0.14813879,-0.03238770,0.10814279,-0.00220975,0.00179502,-0.00205328,- 0.10814198,0.01654050,-0.05607163,0.00348354,-0.00149295,0.00518321,1. 41643305,0.00918054,-0.00075907,-0.00063956,0.00007035,0.00033980,0.00 014327,-0.00610668,-0.01448902,0.00853183,0.00004583,-0.00021553,0.000 31107,-0.00118829,-0.00083519,-0.00013022,0.00101235,-0.00521097,-0.00 300829,0.00007005,-0.00001982,0.00004373,-0.00499202,0.00138436,-0.007 19860,0.00001152,0.00030683,0.00012173,-0.00257929,-0.00664255,0.00370 691,0.00008501,0.00026084,-0.00013696,-0.00041032,0.00063175,-0.000037 23,0.00002412,0.00013432,-0.00025583,-0.00004412,0.00001389,0.00009426 ,0.00139205,0.01139516,0.00559027,-0.04094356,-0.07192550,0.01877965,0 .00149291,0.00447558,0.00212843,0.03192622,-0.00400835,-0.00641340,0.0 0123604,0.00299731,0.00138596,0.04701990,0.20176924,0.00383465,0.00140 722,-0.00199912,0.00000535,0.00032466,0.00007543,-0.00186227,0.0064843 7,0.00139371,-0.00008705,0.00017706,-0.00065965,-0.00010506,-0.0000227 6,0.00064931,0.00036912,-0.00234338,0.00021331,-0.00005344,0.00017950, -0.00038718,-0.00478790,-0.00134780,-0.00582057,0.00058159,0.00027303, -0.00049688,-0.00462095,-0.01016978,0.00514756,0.00050312,0.00028770,0 .00044722,0.00015894,0.00110590,0.00005324,-0.00025600,-0.00082003,0.0 0009061,-0.00003734,0.00013511,0.00002253,0.02851993,0.01053284,0.0098 2011,0.08083335,0.01658565,-0.15590910,-0.00043126,0.00022863,-0.00420 152,-0.12036854,-0.00554510,0.01100900,0.02050667,0.00572665,-0.024094 77,-0.01725534,-0.08839106,0.47820722,0.00134134,-0.00171880,0.0004223 6,0.00006536,0.00004815,-0.00030342,-0.00076493,-0.00308774,0.00189794 ,-0.00049936,-0.00012657,0.00016620,0.00008340,0.00024731,-0.00013053, -0.00047418,-0.00045878,0.00000853,0.00007891,0.00003181,-0.00005748,0 .00134735,0.00091970,0.00067716,-0.00008457,0.00014354,0.00012743,0.00 142625,0.00325495,-0.00064442,0.00007503,0.00024032,-0.00039006,-0.000 22971,-0.00050833,-0.00002577,-0.00047373,0.00002902,-0.00019401,0.000 08891,0.00000146,0.00004969,-0.05044356,-0.01772934,0.04806133,0.00627 950,0.00064407,0.00851086,0.00087185,-0.00144988,0.00415438,-0.2600681 5,-0.02819096,0.07949303,0.00003740,-0.00029505,-0.00053437,-0.0560507 7,0.00808064,-0.02823460,0.55191675,-0.00288350,0.00040841,0.00019882, -0.00002178,-0.00007081,-0.00000414,0.00148195,0.00261748,-0.00170715, 0.00000760,-0.00006945,0.00005609,-0.00002578,-0.00136177,0.00026682,- 0.00008272,-0.00002547,-0.00025237,-0.00006425,-0.00003430,0.00001555, 0.00113329,-0.00050963,0.00225003,0.00004205,-0.00008989,-0.00004115,0 .00067729,0.00181165,-0.00161751,-0.00005883,-0.00012181,0.00013940,-0 .00044554,-0.00119416,0.00001232,0.00033016,-0.00015077,-0.00001039,0. 00000462,-0.00003986,0.00003734,-0.01828244,0.01244634,0.01258168,-0.0 0027367,0.00634921,0.03144687,0.00050785,-0.00051837,0.00154471,-0.033 08552,-0.05461369,0.01422231,-0.00221295,-0.00028641,0.00071973,0.0129 8781,-0.06984244,0.06760963,0.00706773,0.08594669,-0.00032887,-0.00027 297,0.00049535,-0.00001918,-0.00021972,0.00001034,0.00038527,-0.001399 79,-0.00031051,-0.00005832,-0.00018717,0.00022431,-0.00011228,0.000145 42,0.00001937,-0.00022280,0.00042400,-0.00041036,0.00003921,-0.0000630 8,0.00009645,0.00117579,0.00089034,0.00140757,-0.00020226,-0.00015564, 0.00017941,0.00139689,0.00191079,-0.00169668,-0.00020921,0.00006530,-0 .00029774,-0.00010028,-0.00027076,0.00016488,0.00021740,0.00061709,-0. 00028728,-0.00007169,-0.00006284,0.00009183,0.04234350,0.01182763,-0.0 2953077,0.01383593,0.02936077,-0.08015208,-0.00089239,0.00127450,-0.00 197148,0.10066233,0.01387111,-0.08745815,0.00452351,0.00106678,-0.0013 6987,-0.04940809,0.06800819,-0.27637391,0.00978512,-0.13841838,0.50057 097,-0.00157117,-0.00014625,0.00020619,0.00004497,-0.00011000,0.000098 92,0.00099363,0.00134837,-0.00062322,-0.00002261,-0.00018959,0.0000981 4,0.00001503,-0.00019989,-0.00002529,-0.00001304,-0.00029917,0.0000490 3,0.00009344,0.00000380,-0.00006120,0.00126207,0.00008738,0.00171132,- 0.00014781,-0.00002621,0.00004512,0.00020962,0.00013011,-0.00151483,-0 .00018721,0.00092325,-0.00068428,0.00037175,0.00027046,0.00010769,-0.0 0053756,0.00069199,-0.00018711,-0.00009527,0.00001396,-0.00001201,0.00 241385,0.00297143,-0.01048294,0.00339550,-0.00117321,0.00041419,-0.000 75570,0.00006986,-0.00063609,-0.32606736,0.13218092,-0.42986151,0.0005 4735,0.00036843,-0.00013465,0.00086562,-0.00684653,0.02442135,-0.09691 574,0.01828174,-0.06391048,0.42296177,-0.00106222,0.00004337,-0.000026 85,0.00000543,0.00000423,-0.00007171,0.00025744,0.00082754,-0.00031674 ,-0.00005879,0.00000357,-0.00001837,-0.00001991,-0.00025434,0.00001376 ,-0.00003675,0.00001931,0.00003977,-0.00000617,0.00001725,-0.00000763, 0.00055110,-0.00025518,0.00102564,0.00009019,-0.00003553,-0.00004885,0 .00076073,0.00070555,-0.00021647,0.00024189,0.00027052,-0.00028301,0.0 0001123,-0.00119965,0.00043400,-0.00003131,-0.00072137,-0.00022603,-0. 00000697,0.00004091,0.00002458,0.00609180,0.00917772,0.02029440,-0.000 00960,-0.00056535,0.00233328,0.00054797,-0.00046373,0.00086101,0.12598 749,-0.11238756,0.19218068,0.00044760,-0.00076463,-0.00012977,-0.00168 999,0.00427589,-0.00138254,0.01670382,0.00939885,0.00631233,-0.1497722 9,0.09254916,-0.00393544,0.00071855,0.00032062,0.00001201,-0.00032248, 0.00031074,0.00208791,0.00347206,-0.00231448,0.00018712,-0.00021146,0. 00021442,-0.00017522,-0.00048586,0.00005746,0.00007209,-0.00017210,-0. 00006093,0.00014811,-0.00003495,-0.00003961,0.00172259,-0.00022897,0.0 0338273,-0.00023796,-0.00024807,0.00010419,0.00055453,0.00059918,-0.00 333963,-0.00045455,0.00030766,-0.00050920,0.00021993,0.00013636,0.0002 3255,-0.00042169,0.00110330,-0.00074445,-0.00021774,-0.00002707,0.0000 4306,-0.02838860,0.02211940,-0.05435576,0.00704038,-0.00282745,-0.0030 4693,-0.00088969,0.00053842,-0.00022536,-0.40555180,0.19102427,-0.6715 8466,-0.00089398,0.00059178,0.00030697,0.00451142,-0.00115917,0.009933 29,-0.05886976,0.00602167,-0.01178890,0.48652869,-0.22079869,0.7340950 8,0.00388487,-0.00072485,-0.00041282,-0.00002112,0.00025014,-0.0002823 2,-0.00267062,-0.00009168,0.00230163,-0.00102375,-0.00048658,-0.000074 89,0.00022328,-0.00059804,0.00015981,-0.00117932,-0.00117361,-0.000284 27,-0.00010154,0.00006827,-0.00019331,-0.00190445,0.00029906,-0.003346 01,0.00034543,0.00026919,-0.00012371,-0.00124463,-0.00349357,0.0026253 1,0.00032850,0.00020976,0.00001802,0.00004843,0.00045839,-0.00007123,0 .00007367,0.00028977,0.00009946,0.00004980,-0.00000091,0.00017937,0.00 257063,0.00140972,0.00798241,-0.05982790,-0.00612234,0.01100178,-0.000 30273,-0.00073060,-0.00062505,0.02122485,0.00208264,-0.00843061,-0.001 39136,-0.00020783,-0.00065494,-1.00882426,-0.03853552,0.01836090,-0.09 760705,0.01491512,-0.05882783,-0.00685833,0.00099752,-0.00304927,1.154 20469,-0.00200266,0.00015920,0.00017891,-0.00000962,-0.00006215,-0.000 04655,0.00042948,0.00083668,-0.00111954,0.00041070,0.00045732,-0.00033 882,-0.00067454,-0.00098087,0.00005910,0.00029015,-0.00049375,-0.00009 072,0.00001574,0.00003040,0.00006082,0.00097131,-0.00029208,0.00149393 ,-0.00000948,-0.00005157,-0.00002733,0.00049464,0.00150362,-0.00080033 ,-0.00001194,-0.00006460,0.00004206,-0.00006536,-0.00033913,-0.0000012 8,-0.00003105,-0.00006422,0.00004199,0.00000624,0.00001701,-0.00003743 ,-0.00268925,-0.00053655,-0.00015707,-0.00845601,0.01361294,0.00533024 ,-0.00028061,-0.00049656,-0.00050128,-0.00294084,0.00283151,0.00394971 ,-0.00077365,-0.00023150,0.00013167,-0.03316311,-0.05403357,-0.0010365 9,0.01615199,0.00994861,0.00527732,0.00141997,-0.00069001,-0.00011708, 0.03091686,0.02893576,-0.00064045,-0.00013761,0.00034535,-0.00003725,- 0.00012321,0.00000420,0.00053753,0.00028125,-0.00058886,-0.00024705,-0 .00051277,0.00014038,-0.00004175,-0.00028942,0.00016286,0.00014645,0.0 0000955,-0.00032648,-0.00000705,-0.00002844,0.00006003,0.00073126,0.00 028248,0.00098906,-0.00008016,-0.00009122,0.00006623,0.00068353,0.0009 9092,-0.00075335,-0.00009513,0.00005996,-0.00006844,-0.00001257,-0.000 16382,0.00010922,0.00006081,0.00014155,-0.00006411,-0.00003068,-0.0000 1584,0.00000426,0.00057651,-0.00065496,-0.00224903,0.02911153,0.005028 53,0.00344721,0.00027525,-0.00020172,0.00088840,0.01151380,0.00397142, -0.00898492,-0.00042540,0.00028458,0.00017718,-0.00615022,-0.00147363, -0.04712253,-0.06396866,0.00492702,-0.01161395,-0.00554896,0.00000790, -0.00099505,0.03365076,-0.01229282,0.06637427\\-0.00003488,-0.00001285 ,0.00000318,0.00000505,0.00000520,0.00000061,-0.00150898,0.00935169,-0 .00075798,-0.00000234,-0.00000625,-0.00000689,-0.00002241,-0.00001441, -0.00002806,0.00000839,0.00001859,0.00000504,0.00000443,0.00000668,0.0 0000198,0.00002832,-0.00000412,0.00003312,-0.00000944,0.00000505,-0.00 000242,0.00344691,0.00864416,0.00181371,0.00000254,-0.00000301,0.00000 127,0.00001702,-0.00002771,0.00005280,0.00001696,0.00003613,-0.0000510 1,-0.00000902,0.00000891,-0.00001255,-0.00346879,-0.00862491,-0.001866 39,0.00153084,-0.00932740,0.00080780,0.00000367,0.00000380,-0.00000329 ,-0.00001574,-0.00001012,0.00001880,0.00001422,-0.00000586,-0.00001453 ,-0.00002631,-0.00001664,-0.00002936,-0.00001274,-0.00000954,0.0000148 7,0.00000038,-0.00001409,-0.00000013,0.00003190,-0.00000329,0.00001943 \\\@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 0 minutes 5.9 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 15:13:15 2011.